ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate

C24H20N6O5S2 — CID 139226049

About ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate

ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate (PubChem CID 139226049) has the molecular formula C24H20N6O5S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate
• PubChem CID: 139226049
• Molecular Formula: C24H20N6O5S2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.09
• IUPAC Name: ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)Nc2ncc(/N=N/c3ccc([N+](=O)[O-])cc3)s2)c1C
• InChI: InChI=1S/C24H20N6O5S2/c1-3-35-23(32)19-14(2)20(37-22(19)26-15-7-5-4-6-8-15)21(31)27-24-25-13-18(36-24)29-28-16-9-11-17(12-10-16)30(33)34/h4-13,26H,3H2,1-2H3,(H,25,27,31)/b29-28+
• InChIKey: JMQXZXYCZCYSPH-ZQHSETAFSA-N
• XLogP: 7.01
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate (CID 139226049) is ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)Nc2ncc(/N=N/c3ccc([N+](=O)[O-])cc3)s2)c1C.

What is the InChIKey of ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate?

The InChIKey is JMQXZXYCZCYSPH-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H20N6O5S2/c1-3-35-23(32)19-14(2)20(37-22(19)26-15-7-5-4-6-8-15)21(31)27-24-25-13-18(36-24)29-28-16-9-11-17(12-10-16)30(33)34/h4-13,26H,3H2,1-2H3,(H,25,27,31)/b29-28+.

What are the key properties of ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate?

ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 139226049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).