(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide

C28H22ClN3O2S — CID 2063045

About (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 2063045) has the molecular formula C28H22ClN3O2S and a molecular weight of 500.02 g/mol. Its IUPAC name is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide
• PubChem CID: 2063045
• Molecular Formula: C28H22ClN3O2S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.11
• IUPAC Name: (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(OCc4ccccc4)cc3)s2)cc1Cl
• InChI: InChI=1S/C28H22ClN3O2S/c1-19-7-8-22(15-26(19)29)14-25-17-31-28(35-25)32-27(33)23(16-30)13-20-9-11-24(12-10-20)34-18-21-5-3-2-4-6-21/h2-13,15,17H,14,18H2,1H3,(H,31,32,33)/b23-13+
• InChIKey: BLYKEMMNZJPWGN-YDZHTSKRSA-N
• XLogP: 6.82
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 2063045) is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide is Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(OCc4ccccc4)cc3)s2)cc1Cl.

What is the InChIKey of (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The InChIKey is BLYKEMMNZJPWGN-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H22ClN3O2S/c1-19-7-8-22(15-26(19)29)14-25-17-31-28(35-25)32-27(33)23(16-30)13-20-9-11-24(12-10-20)34-18-21-5-3-2-4-6-21/h2-13,15,17H,14,18H2,1H3,(H,31,32,33)/b23-13+.

What are the key properties of (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide?

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 500.02 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2063045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).