3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C29H26Cl2N2O4S — CID 5211399

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 5211399) has the molecular formula C29H26Cl2N2O4S and a molecular weight of 569.51 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 5211399
• Molecular Formula: C29H26Cl2N2O4S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.10
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4c(Cl)cccc4Cl)c(OC)c3)n2)cc1
• InChI: InChI=1S/C29H26Cl2N2O4S/c1-3-15-36-21-11-9-20(10-12-21)25-18-38-29(32-25)33-28(34)14-8-19-7-13-26(27(16-19)35-2)37-17-22-23(30)5-4-6-24(22)31/h4-14,16,18H,3,15,17H2,1-2H3,(H,32,33,34)
• InChIKey: TWFDNFOXBQVRIV-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	8.15
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-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 5211399) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4c(Cl)cccc4Cl)c(OC)c3)n2)cc1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is TWFDNFOXBQVRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O4S/c1-3-15-36-21-11-9-20(10-12-21)25-18-38-29(32-25)33-28(34)14-8-19-7-13-26(27(16-19)35-2)37-17-22-23(30)5-4-6-24(22)31/h4-14,16,18H,3,15,17H2,1-2H3,(H,32,33,34).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 569.51 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 5211399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).