3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C19H13Cl3N2OS — CID 4229329

About 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4229329) has the molecular formula C19H13Cl3N2OS and a molecular weight of 423.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4229329
• Molecular Formula: C19H13Cl3N2OS
• Molecular Weight: 423.75 g/mol
• Exact Mass: 421.98
• IUPAC Name: 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
• InChI: InChI=1S/C19H13Cl3N2OS/c20-14-4-1-12(2-5-14)3-8-18(25)24-19-23-11-16(26-19)10-13-9-15(21)6-7-17(13)22/h1-9,11H,10H2,(H,23,24,25)
• InChIKey: JAKFLPHHVUCXGY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 4229329) is 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is JAKFLPHHVUCXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2OS/c20-14-4-1-12(2-5-14)3-8-18(25)24-19-23-11-16(26-19)10-13-9-15(21)6-7-17(13)22/h1-9,11H,10H2,(H,23,24,25).

What are the key properties of 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 423.75 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4229329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).