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

C20H16Cl2N2OS — CID 1113599

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

3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 1113599) has the molecular formula C20H16Cl2N2OS and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 1113599
• Molecular Formula: C20H16Cl2N2OS
• Molecular Weight: 403.33 g/mol
• Exact Mass: 402.04
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C20H16Cl2N2OS/c1-13-2-4-14(5-3-13)10-16-12-23-20(26-16)24-19(25)9-7-15-6-8-17(21)18(22)11-15/h2-9,11-12H,10H2,1H3,(H,23,24,25)
• InChIKey: TXEFFOCNAPOPNR-UHFFFAOYSA-N
• XLogP: 6.00
• 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	403.33
LogP ≤ 5	6.00
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-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 1113599) is 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is Cc1ccc(Cc2cnc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)s2)cc1.

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

The InChIKey is TXEFFOCNAPOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS/c1-13-2-4-14(5-3-13)10-16-12-23-20(26-16)24-19(25)9-7-15-6-8-17(21)18(22)11-15/h2-9,11-12H,10H2,1H3,(H,23,24,25).

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

3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 403.33 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1113599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).