N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

C19H11ClN2O2S3 — CID 126842917

IUPACN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H11ClN2O2S3/c20-15-12-8-4-5-9-13(12)26-16(15)17(23)21-22-18(24)14(27-19(22)25)10-11-6-2-1-3-7-11/h1-10H,(H,21,23)/b14-10-
InChIKeySZVKFEOOHWBIEP-UVTDQMKNSA-N
MW430.96 g/mol
LogP5.10
Rot. Bonds3

About N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 126842917) has the molecular formula C19H11ClN2O2S3 and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID126842917
Molecular FormulaC19H11ClN2O2S3
Molecular Weight430.96 g/mol
Exact Mass429.97
IUPAC NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H11ClN2O2S3/c20-15-12-8-4-5-9-13(12)26-16(15)17(23)21-22-18(24)14(27-19(22)25)10-11-6-2-1-3-7-11/h1-10H,(H,21,23)/b14-10-
InChIKeySZVKFEOOHWBIEP-UVTDQMKNSA-N
XLogP5.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-chloro-N'-(2-methylcyclohexylidene)-1-benzothiophene-2-carbohydrazide
CID 5331386
N'-(bicyclo[2.2.1]hept-2-ylcarbonyl)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 2836994
3-chloro-N-({2-[(4-chlorophenyl)carbonyl]hydrazinyl}carbonothioyl)-1-benzothiophene-2-carboxamide
CID 1887411
N-({2-[(3-chloro-1-benzothien-2-yl)carbonyl]hydrazino}carbonothioyl)-2,2-dimethylpropanamide
CID 2235477
3-Chloro-N-(4-oxo-2-thioxothiazolidin-3-yl)benzo[b]thiophene-2-carboxamide (4)
CID 126842913
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-N-[(Z)-(3-oxocyclohexylidene)amino]-1-benzothiophene-2-carboxamide
CID 5972646
3-Chloro-6-ethyl-1-benzothiophene-2-carbohydrazide
CID 2757502
3-Chloro-6-methyl-1-benzothiophene-2-carbohydrazide
CID 2757667

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 126842917) is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is SZVKFEOOHWBIEP-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H11ClN2O2S3/c20-15-12-8-4-5-9-13(12)26-16(15)17(23)21-22-18(24)14(27-19(22)25)10-11-6-2-1-3-7-11/h1-10H,(H,21,23)/b14-10-.
What are the key properties of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).