3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide

C12H7ClN2O2S3 — CID 126842913

IUPAC3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)CSC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H7ClN2O2S3/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)14-15-8(16)5-19-12(15)18/h1-4H,5H2,(H,14,17)
InChIKeyNYTKUJOBYCJGTC-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.06
Rot. Bonds2

About 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 126842913) has the molecular formula C12H7ClN2O2S3 and a molecular weight of 342.85 g/mol. Its IUPAC name is 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID126842913
Molecular FormulaC12H7ClN2O2S3
Molecular Weight342.85 g/mol
Exact Mass341.94
IUPAC Name3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)CSC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H7ClN2O2S3/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)14-15-8(16)5-19-12(15)18/h1-4H,5H2,(H,14,17)
InChIKeyNYTKUJOBYCJGTC-UHFFFAOYSA-N
XLogP3.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3,4-Dichloro-1-benzothiophene-2-carbohydrazide
CID 874733
3-Chlorobenzothiophene-2-Carbohydroxamic Acid
CID 801008
3-Chlorobenzo(b)thiophene-2-carboxamide
CID 607052
N-({2-[(3-chloro-1-benzothien-2-yl)carbonyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamide
CID 2235477
3-chloro-N'-cyclopentylidene-1-benzothiophene-2-carbohydrazide
CID 819268
N-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzamide
CID 1591878
3-Chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 874691
N-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-3-chlorobenzo[b]thiophene-2-carboxamide (5d)
CID 126842917
3-Chloro-N-[5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]benzo[b]thiophene-2-carboxamide (5f)
CID 126842919
3-Chloro-N-[4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl]benzo[b]thiophene-2-carboxamide (5i)
CID 137224540
3-Chloro-6-ethyl-1-benzothiophene-2-carbohydrazide
CID 2757502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide (CID 126842913) is 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide is O=C(NN1C(=O)CSC1=S)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is NYTKUJOBYCJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S3/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)14-15-8(16)5-19-12(15)18/h1-4H,5H2,(H,14,17).
What are the key properties of 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 342.85 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).