(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

C29H27ClN2O4S — CID 19226922

About (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 19226922) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 19226922
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)sc2C)cc1
• InChI: InChI=1S/C29H27ClN2O4S/c1-4-35-24-13-9-22(10-14-24)28-19(2)37-29(32-28)31-27(33)16-8-20-7-15-25(26(17-20)34-3)36-18-21-5-11-23(30)12-6-21/h5-17H,4,18H2,1-3H3,(H,31,32,33)/b16-8+
• InChIKey: SFDKXYOHDZCFBF-LZYBPNLTSA-N
• XLogP: 7.41
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	7.41
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 (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (CID 19226922) is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is CCOc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)sc2C)cc1.

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

The InChIKey is SFDKXYOHDZCFBF-LZYBPNLTSA-N. The full InChI is InChI=1S/C29H27ClN2O4S/c1-4-35-24-13-9-22(10-14-24)28-19(2)37-29(32-28)31-27(33)16-8-20-7-15-25(26(17-20)34-3)36-18-21-5-11-23(30)12-6-21/h5-17H,4,18H2,1-3H3,(H,31,32,33)/b16-8+.

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

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 535.07 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19226922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).