3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C18H11ClN4O2S — CID 4099636

About 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4099636) has the molecular formula C18H11ClN4O2S and a molecular weight of 382.83 g/mol. Its IUPAC name is 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4099636
• Molecular Formula: C18H11ClN4O2S
• Molecular Weight: 382.83 g/mol
• Exact Mass: 382.03
• IUPAC Name: 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=CNc1cccc(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
• InChI: InChI=1S/C18H11ClN4O2S/c19-14-2-1-3-15(8-14)21-10-13(9-20)18-22-17(11-26-18)12-4-6-16(7-5-12)23(24)25/h1-8,10-11,21H
• InChIKey: ZFDCJFHSQZZTIH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_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 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4099636) is 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1cccc(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.

What is the InChIKey of 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is ZFDCJFHSQZZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O2S/c19-14-2-1-3-15(8-14)21-10-13(9-20)18-22-17(11-26-18)12-4-6-16(7-5-12)23(24)25/h1-8,10-11,21H.

What are the key properties of 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 382.83 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4099636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).