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

C29H24ClN3O3S — CID 2063057

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

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 2063057) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(3-methoxy-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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
• PubChem CID: 2063057
• Molecular Formula: C29H24ClN3O3S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.12
• IUPAC Name: (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H24ClN3O3S/c1-19-8-9-22(14-25(19)30)13-24-17-32-29(37-24)33-28(34)23(16-31)12-21-10-11-26(27(15-21)35-2)36-18-20-6-4-3-5-7-20/h3-12,14-15,17H,13,18H2,1-2H3,(H,32,33,34)/b23-12+
• InChIKey: FTQKDMRJCOWUNN-FSJBWODESA-N
• XLogP: 6.83
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxy-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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 2063057) is (E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(3-methoxy-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-(3-methoxy-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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)ccc1OCc1ccccc1.

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

The InChIKey is FTQKDMRJCOWUNN-FSJBWODESA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-19-8-9-22(14-25(19)30)13-24-17-32-29(37-24)33-28(34)23(16-31)12-21-10-11-26(27(15-21)35-2)36-18-20-6-4-3-5-7-20/h3-12,14-15,17H,13,18H2,1-2H3,(H,32,33,34)/b23-12+.

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

(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 530.05 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).