3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C18H11Cl2N3O3S — CID 3638700

About 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3638700) has the molecular formula C18H11Cl2N3O3S and a molecular weight of 420.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3638700
• Molecular Formula: C18H11Cl2N3O3S
• Molecular Weight: 420.28 g/mol
• Exact Mass: 418.99
• IUPAC Name: 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1Cl)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C18H11Cl2N3O3S/c19-13-6-4-11(15(20)9-13)5-7-17(24)22-18-21-16(10-27-18)12-2-1-3-14(8-12)23(25)26/h1-10H,(H,21,22,24)
• InChIKey: GCGNELIDXOOBMW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.28
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3638700) is 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is GCGNELIDXOOBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3S/c19-13-6-4-11(15(20)9-13)5-7-17(24)22-18-21-16(10-27-18)12-2-1-3-14(8-12)23(25)26/h1-10H,(H,21,22,24).

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

3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 420.28 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3638700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).