5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine

C16H10Cl2N6O7S4 — CID 158781725

About 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine

5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine (PubChem CID 158781725) has the molecular formula C16H10Cl2N6O7S4 and a molecular weight of 597.47 g/mol. Its IUPAC name is 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine
• PubChem CID: 158781725
• Molecular Formula: C16H10Cl2N6O7S4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 595.89
• IUPAC Name: 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine
• SMILES: Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)s1.O=C(O)c1ccc(Cl)s1
• InChI: InChI=1S/C8H4ClN3O3S2.C5H3ClO2S.C3H3N3O2S/c9-5-2-1-4(16-5)7(13)11-8-10-3-6(17-8)12(14)15;6-4-2-1-3(9-4)5(7)8;4-3-5-1-2(9-3)6(7)8/h1-3H,(H,10,11,13);1-2H,(H,7,8);1H,(H2,4,5)
• InChIKey: IRDZETGHIPAXLX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 204.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine?

The IUPAC name of 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine (CID 158781725) is 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine.

What is the SMILES notation for 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine?

The canonical SMILES for 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine is Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)s1.O=C(O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine?

The InChIKey is IRDZETGHIPAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O3S2.C5H3ClO2S.C3H3N3O2S/c9-5-2-1-4(16-5)7(13)11-8-10-3-6(17-8)12(14)15;6-4-2-1-3(9-4)5(7)8;4-3-5-1-2(9-3)6(7)8/h1-3H,(H,10,11,13);1-2H,(H,7,8);1H,(H2,4,5).

What are the key properties of 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine?

5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine has a molecular weight of 597.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide;5-chlorothiophene-2-carboxylic acid;5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 158781725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).