2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C24H13ClN4O2S — CID 4729295

About 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729295) has the molecular formula C24H13ClN4O2S and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 4729295
• Molecular Formula: C24H13ClN4O2S
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.04
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1c(Oc2ccccc2Cl)nc2ccccn2c1=O)c1nc2ccccc2s1
• InChI: InChI=1S/C24H13ClN4O2S/c25-17-7-1-3-9-19(17)31-22-16(24(30)29-12-6-5-11-21(29)28-22)13-15(14-26)23-27-18-8-2-4-10-20(18)32-23/h1-13H
• InChIKey: RCTZJPWZSLJISV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 80.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729295) is 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#CC(=Cc1c(Oc2ccccc2Cl)nc2ccccn2c1=O)c1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is RCTZJPWZSLJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN4O2S/c25-17-7-1-3-9-19(17)31-22-16(24(30)29-12-6-5-11-21(29)28-22)13-15(14-26)23-27-18-8-2-4-10-20(18)32-23/h1-13H.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 456.91 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).