2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate

C17H13ClN3O3S2- — CID 6979612

IUPAC2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESO=C([O-])c1ccccc1[C@@H]1SCC(=O)N1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O3S2/c18-12-7-3-4-8-13(12)19-17(25)20-21-14(22)9-26-15(21)10-5-1-2-6-11(10)16(23)24/h1-8,15H,9H2,(H,23,24)(H2,19,20,25)/p-1/t15-/m0/s1
InChIKeyBKKVAGNPBSJGLM-HNNXBMFYSA-M
MW406.90 g/mol
LogP2.18
Rot. Bonds4

About 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate

2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate (PubChem CID 6979612) has the molecular formula C17H13ClN3O3S2- and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate.

Molecular Properties

Compound Name2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate
PubChem CID6979612
Molecular FormulaC17H13ClN3O3S2-
Molecular Weight406.90 g/mol
Exact Mass406.01
IUPAC Name2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate
SMILESO=C([O-])c1ccccc1[C@@H]1SCC(=O)N1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O3S2/c18-12-7-3-4-8-13(12)19-17(25)20-21-14(22)9-26-15(21)10-5-1-2-6-11(10)16(23)24/h1-8,15H,9H2,(H,23,24)(H2,19,20,25)/p-1/t15-/m0/s1
InChIKeyBKKVAGNPBSJGLM-HNNXBMFYSA-M
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]-3-phenylthiourea
CID 1268838
N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenothiazin-10-ylacetamide
CID 10528264
4-acetamido-N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
CID 3340394
2-chloro-N-[2-[(2R)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127334
N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 72722212
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
CID 6932852
2-chloro-N-[3-[(2S)-3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127990
N-[2-(2-chloro-6-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 56930776
N-(2-chlorophenyl)-5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
CID 134097780
N-(2-chlorophenyl)cyclopropanecarboxamide
CID 849222
N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-[4-[2-[4-[2-[[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetamide
CID 11571232
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The IUPAC name of 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate (CID 6979612) is 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate.
What is the SMILES notation for 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The canonical SMILES for 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate is O=C([O-])c1ccccc1[C@@H]1SCC(=O)N1NC(=S)Nc1ccccc1Cl.
What is the InChIKey of 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate?
The InChIKey is BKKVAGNPBSJGLM-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H14ClN3O3S2/c18-12-7-3-4-8-13(12)19-17(25)20-21-14(22)9-26-15(21)10-5-1-2-6-11(10)16(23)24/h1-8,15H,9H2,(H,23,24)(H2,19,20,25)/p-1/t15-/m0/s1.
What are the key properties of 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate?
2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate has a molecular weight of 406.90 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[(2-chlorophenyl)carbamothioylamino]-4-oxo-1,3-thiazolidin-2-yl]benzoate is sourced from PubChem (CID 6979612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).