N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide

C24H14ClN5O4S — CID 136731060

About N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide

N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide (PubChem CID 136731060) has the molecular formula C24H14ClN5O4S and a molecular weight of 503.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
• PubChem CID: 136731060
• Molecular Formula: C24H14ClN5O4S
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.05
• IUPAC Name: N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1O
• InChI: InChI=1S/C24H14ClN5O4S/c25-14-5-7-15(8-6-14)26-23(32)19-11-13-3-1-2-4-17(13)21(22(19)31)27-28-24-18-12-16(30(33)34)9-10-20(18)29-35-24/h1-12,31H,(H,26,32)/b28-27+
• InChIKey: LRKCGNQMMHGADP-BYYHNAKLSA-N
• XLogP: 7.38
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide (CID 136731060) is N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1O.

What is the InChIKey of N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?

The InChIKey is LRKCGNQMMHGADP-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H14ClN5O4S/c25-14-5-7-15(8-6-14)26-23(32)19-11-13-3-1-2-4-17(13)21(22(19)31)27-28-24-18-12-16(30(33)34)9-10-20(18)29-35-24/h1-12,31H,(H,26,32)/b28-27+.

What are the key properties of N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?

N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 136731060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).