3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C19H12ClN3O3S3 — CID 4110531

IUPAC3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H12ClN3O3S3/c1-2-9-23-13-8-7-11(29(21,25)26)10-15(13)28-19(23)22-18(24)17-16(20)12-5-3-4-6-14(12)27-17/h1,3-8,10H,9H2,(H2,21,25,26)/b22-19-
InChIKeyVOJCXHJFNRLNLP-QOCHGBHMSA-N
MW461.98 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 4110531) has the molecular formula C19H12ClN3O3S3 and a molecular weight of 461.98 g/mol. Its IUPAC name is 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID4110531
Molecular FormulaC19H12ClN3O3S3
Molecular Weight461.98 g/mol
Exact Mass460.97
IUPAC Name3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H12ClN3O3S3/c1-2-9-23-13-8-7-11(29(21,25)26)10-15(13)28-19(23)22-18(24)17-16(20)12-5-3-4-6-14(12)27-17/h1,3-8,10H,9H2,(H2,21,25,26)/b22-19-
InChIKeyVOJCXHJFNRLNLP-QOCHGBHMSA-N
XLogP3.59
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 4110531) is 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is VOJCXHJFNRLNLP-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H12ClN3O3S3/c1-2-9-23-13-8-7-11(29(21,25)26)10-15(13)28-19(23)22-18(24)17-16(20)12-5-3-4-6-14(12)27-17/h1,3-8,10H,9H2,(H2,21,25,26)/b22-19-.
What are the key properties of 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 461.98 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4110531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).