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

C21H15Cl2N3O2S — CID 2062971

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

(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2062971) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 2062971
• Molecular Formula: C21H15Cl2N3O2S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 443.03
• IUPAC Name: (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C21H15Cl2N3O2S/c1-28-16-5-2-13(3-6-16)8-15(11-24)20(27)26-21-25-12-17(29-21)9-14-4-7-18(22)19(23)10-14/h2-8,10,12H,9H2,1H3,(H,25,26,27)/b15-8+
• InChIKey: UXIHYWCAASXDCS-OVCLIPMQSA-N
• XLogP: 5.59
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	5.59
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)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 2062971) is (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1.

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

The InChIKey is UXIHYWCAASXDCS-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c1-28-16-5-2-13(3-6-16)8-15(11-24)20(27)26-21-25-12-17(29-21)9-14-4-7-18(22)19(23)10-14/h2-8,10,12H,9H2,1H3,(H,25,26,27)/b15-8+.

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

(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 444.34 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2062971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).