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

C21H15Cl2N3O3S — CID 30725863

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

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 30725863) has the molecular formula C21H15Cl2N3O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 30725863
• Molecular Formula: C21H15Cl2N3O3S
• Molecular Weight: 460.34 g/mol
• Exact Mass: 459.02
• IUPAC Name: (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)ccc1OCC#N
• InChI: InChI=1S/C21H15Cl2N3O3S/c1-28-19-10-13(2-6-18(19)29-9-8-24)3-7-20(27)26-21-25-17(12-30-21)15-11-14(22)4-5-16(15)23/h2-7,10-12H,9H2,1H3,(H,25,26,27)/b7-3+
• InChIKey: PWUMNYREAHKBFT-XVNBXDOJSA-N
• XLogP: 5.68
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.34
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 30725863) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)ccc1OCC#N.

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

The InChIKey is PWUMNYREAHKBFT-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c1-28-19-10-13(2-6-18(19)29-9-8-24)3-7-20(27)26-21-25-17(12-30-21)15-11-14(22)4-5-16(15)23/h2-7,10-12H,9H2,1H3,(H,25,26,27)/b7-3+.

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

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 460.34 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 30725863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).