Standard Compound Records

Database Entry: cq_04297

2D-Structure

3D-Structure

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Basic Information

Name:Rhodanine;2-Thioxo-4-thiazolidinone
Synonyms:Rhodanine;2-Thioxo-4-thiazolidinone;141-84-4;2,4-Thiazolidinedione, 2-thio-;2-Thio-4-ketothiazolidine;4-Oxo-2-thionothiazolidine;4-Oxo-2-thiothiazolidin [Czech];4-Oxo-2-thioxothiazoline;4-Thiazolidinone, 2-thioxo-;4-Thiazolidinone-2-thione;4-Thioxo-4-thiazolidone;AI3-01384;CCRIS 4867;EINECS 205-505-1;HSDB 2087;NSC 1899;RHODANINE;Rhodanic acid;Rhodanin [Czech];Rhodaninic acid;Rodanin;USAF HA-2;2-thioxothiazolidin-4-one;2-sulfanylidenethiazolidin-4-one
Molecular Weight:133.19202
Formula:C3H3NOS2
CAS:141-84-4
Isomeric SMILES:C1C(=O)NC(=S)S1
Canonical SMILES:C1C(=O)NC(=S)S1
InChI:InChI=1/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Experimental Water Solubility:2250 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.24 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.00 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07280
PubChem SID:152011
PubChem CID:1201546
ChemIDplus:000141844
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4987,10,422172.5N_AN_A176.4
2N769,8,144N_AN_AN_AN_A
3C21099,6,2,31140.8N_AN_A39.3
4O43955N_AN_AN_AN_A
5C4877,6,533200.0N_AN_A204.9
6S6510,877N_AN_AN_AN_A
7S54866N_AN_AN_AN_A
8H2210N_AN_A3.76N_AN_AN_A
9H3210N_AN_A3.76N_AN_AN_A
10H117N_AN_A8.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:132.965605104
C13N14 Mass data:135.975669617
C12N15 Mass data:133.962639997
C13N15 Mass data:136.97270451

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: