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

C28H21Cl2N3O3S — CID 2063050

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

(E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 2063050) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
• PubChem CID: 2063050
• Molecular Formula: C28H21Cl2N3O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.07
• IUPAC Name: (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H21Cl2N3O3S/c1-35-25-13-19(10-11-24(25)36-17-18-6-3-2-4-7-18)12-21(15-31)27(34)33-28-32-16-22(37-28)14-20-8-5-9-23(29)26(20)30/h2-13,16H,14,17H2,1H3,(H,32,33,34)/b21-12+
• InChIKey: YWZQNXYBJCBCTB-CIAFOILYSA-N
• XLogP: 7.17
• 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	550.47
LogP ≤ 5	7.17
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)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 2063050) is (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)ccc1OCc1ccccc1.

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

The InChIKey is YWZQNXYBJCBCTB-CIAFOILYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-35-25-13-19(10-11-24(25)36-17-18-6-3-2-4-7-18)12-21(15-31)27(34)33-28-32-16-22(37-28)14-20-8-5-9-23(29)26(20)30/h2-13,16H,14,17H2,1H3,(H,32,33,34)/b21-12+.

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

(E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 550.47 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2063050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).