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

C29H27ClN2O4S — CID 4080278

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

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4080278) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4080278
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)n2)cc1
• InChI: InChI=1S/C29H27ClN2O4S/c1-3-16-35-24-12-8-22(9-13-24)25-19-37-29(31-25)32-28(33)15-7-20-6-14-26(27(17-20)34-2)36-18-21-4-10-23(30)11-5-21/h4-15,17,19H,3,16,18H2,1-2H3,(H,31,32,33)
• InChIKey: PKNCNWQQWLHTOG-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	7.49
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-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4080278) is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)n2)cc1.

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

The InChIKey is PKNCNWQQWLHTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-3-16-35-24-12-8-22(9-13-24)25-19-37-29(31-25)32-28(33)15-7-20-6-14-26(27(17-20)34-2)36-18-21-4-10-23(30)11-5-21/h4-15,17,19H,3,16,18H2,1-2H3,(H,31,32,33).

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

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 535.07 g/mol, XLogP of 7.49, 11 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-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4080278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).