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

C19H14ClN3O3S3 — CID 4113455

IUPAC3-chloro-N-(3-prop-2-enyl-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/C19H14ClN3O3S3/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/h2-8,10H,1,9H2,(H2,21,25,26)/b22-19-
InChIKeyCCJHUABELYJYIC-QOCHGBHMSA-N
MW463.99 g/mol
LogP4.15
Rot. Bonds4

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

3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 4113455) has the molecular formula C19H14ClN3O3S3 and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID4113455
Molecular FormulaC19H14ClN3O3S3
Molecular Weight463.99 g/mol
Exact Mass462.99
IUPAC Name3-chloro-N-(3-prop-2-enyl-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/C19H14ClN3O3S3/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/h2-8,10H,1,9H2,(H2,21,25,26)/b22-19-
InChIKeyCCJHUABELYJYIC-QOCHGBHMSA-N
XLogP4.15
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(3-prop-2-enyl-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-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 4113455) is 3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-prop-2-enyl-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-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is CCJHUABELYJYIC-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14ClN3O3S3/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/h2-8,10H,1,9H2,(H2,21,25,26)/b22-19-.
What are the key properties of 3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 4.15, 4 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-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4113455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).