5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C13H8ClN3O3S2 — CID 3275072

IUPAC5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H8ClN3O3S2/c1-16-8-3-2-7(17(19)20)6-10(8)22-13(16)15-12(18)9-4-5-11(14)21-9/h2-6H,1H3/b15-13-
InChIKeyKBYBXWVRCBQKRL-SQFISAMPSA-N
MW353.81 g/mol
LogP3.60
Rot. Bonds2

About 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 3275072) has the molecular formula C13H8ClN3O3S2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID3275072
Molecular FormulaC13H8ClN3O3S2
Molecular Weight353.81 g/mol
Exact Mass352.97
IUPAC Name5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H8ClN3O3S2/c1-16-8-3-2-7(17(19)20)6-10(8)22-13(16)15-12(18)9-4-5-11(14)21-9/h2-6H,1H3/b15-13-
InChIKeyKBYBXWVRCBQKRL-SQFISAMPSA-N
XLogP3.60
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-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 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 3275072) is 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is KBYBXWVRCBQKRL-SQFISAMPSA-N. The full InChI is InChI=1S/C13H8ClN3O3S2/c1-16-8-3-2-7(17(19)20)6-10(8)22-13(16)15-12(18)9-4-5-11(14)21-9/h2-6H,1H3/b15-13-.
What are the key properties of 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 3275072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).