3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C27H23ClN2O4S — CID 3426042

About 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3426042) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3426042
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)n2)c1
• InChI: InChI=1S/C27H23ClN2O4S/c1-32-22-5-3-4-20(15-22)23-17-35-27(29-23)30-26(31)13-9-18-8-12-24(25(14-18)33-2)34-16-19-6-10-21(28)11-7-19/h3-15,17H,16H2,1-2H3,(H,29,30,31)
• InChIKey: UGPIHLVZTLCUTC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3426042) is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)n2)c1.

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

The InChIKey is UGPIHLVZTLCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-32-22-5-3-4-20(15-22)23-17-35-27(29-23)30-26(31)13-9-18-8-12-24(25(14-18)33-2)34-16-19-6-10-21(28)11-7-19/h3-15,17H,16H2,1-2H3,(H,29,30,31).

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

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 507.01 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3426042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).