(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H22ClN3OS — CID 16841767

About (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 16841767) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 16841767
• Molecular Formula: C25H22ClN3OS
• Molecular Weight: 447.99 g/mol
• Exact Mass: 447.12
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccccc3Cl)nc12
• InChI: InChI=1S/C25H22ClN3OS/c1-17(2)20-9-5-11-22-24(20)28-25(31-22)29(16-18-7-6-14-27-15-18)23(30)13-12-19-8-3-4-10-21(19)26/h3-15,17H,16H2,1-2H3/b13-12+
• InChIKey: UZLPBAUOWVZBIE-OUKQBFOZSA-N
• XLogP: 6.71
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 16841767) is (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccccc3Cl)nc12.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is UZLPBAUOWVZBIE-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-17(2)20-9-5-11-22-24(20)28-25(31-22)29(16-18-7-6-14-27-15-18)23(30)13-12-19-8-3-4-10-21(19)26/h3-15,17H,16H2,1-2H3/b13-12+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 447.99 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 16841767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).