(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C23H18ClN3O2S — CID 41055638

About (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 41055638) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 41055638
• Molecular Formula: C23H18ClN3O2S
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)nc2c1
• InChI: InChI=1S/C23H18ClN3O2S/c1-29-18-10-11-21-20(14-18)26-23(30-21)27(15-17-7-4-5-13-25-17)22(28)12-9-16-6-2-3-8-19(16)24/h2-14H,15H2,1H3/b12-9+
• InChIKey: AJQACFGUGLZPKZ-FMIVXFBMSA-N
• XLogP: 5.60
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 41055638) is (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)nc2c1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is AJQACFGUGLZPKZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-29-18-10-11-21-20(14-18)26-23(30-21)27(15-17-7-4-5-13-25-17)22(28)12-9-16-6-2-3-8-19(16)24/h2-14H,15H2,1H3/b12-9+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 435.94 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41055638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).