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

C23H17ClN2O2S2 — CID 108764615

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

(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 108764615) has the molecular formula C23H17ClN2O2S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 108764615
• Molecular Formula: C23H17ClN2O2S2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.04
• IUPAC Name: (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(OCc2ccccc2Cl)cc1)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C23H17ClN2O2S2/c24-19-5-2-1-4-17(19)14-28-18-10-7-16(8-11-18)9-12-22(27)26-23-25-20(15-30-23)21-6-3-13-29-21/h1-13,15H,14H2,(H,25,26,27)/b12-9+
• InChIKey: ZGLCYCAHRMRHJG-FMIVXFBMSA-N
• XLogP: 6.76
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 108764615) is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(OCc2ccccc2Cl)cc1)Nc1nc(-c2cccs2)cs1.

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

The InChIKey is ZGLCYCAHRMRHJG-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17ClN2O2S2/c24-19-5-2-1-4-17(19)14-28-18-10-7-16(8-11-18)9-12-22(27)26-23-25-20(15-30-23)21-6-3-13-29-21/h1-13,15H,14H2,(H,25,26,27)/b12-9+.

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

(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 452.99 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108764615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).