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

C22H20Cl2N2OS — CID 18827705

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

(E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 18827705) has the molecular formula C22H20Cl2N2OS and a molecular weight of 431.39 g/mol. Its IUPAC name is (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 18827705
• Molecular Formula: C22H20Cl2N2OS
• Molecular Weight: 431.39 g/mol
• Exact Mass: 430.07
• IUPAC Name: (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC(C)c1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C22H20Cl2N2OS/c1-14(2)17-7-3-15(4-8-17)6-10-21(27)26-22-25-13-18(28-22)11-16-5-9-19(23)20(24)12-16/h3-10,12-14H,11H2,1-2H3,(H,25,26,27)/b10-6+
• InChIKey: ZYTBGMKGRBOCGH-UXBLZVDNSA-N
• XLogP: 6.82
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.39
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 18827705) is (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1.

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

The InChIKey is ZYTBGMKGRBOCGH-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H20Cl2N2OS/c1-14(2)17-7-3-15(4-8-17)6-10-21(27)26-22-25-13-18(28-22)11-16-5-9-19(23)20(24)12-16/h3-10,12-14H,11H2,1-2H3,(H,25,26,27)/b10-6+.

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

(E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 431.39 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 18827705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).