2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C27H20N4O2S — CID 3473382

About 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 3473382) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 3473382
• Molecular Formula: C27H20N4O2S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.13
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c(C)c1
• InChI: InChI=1S/C27H20N4O2S/c1-16-10-11-22(18(3)13-16)33-25-20(27(32)31-12-6-7-17(2)24(31)30-25)14-19(15-28)26-29-21-8-4-5-9-23(21)34-26/h4-14H,1-3H3
• InChIKey: AEDZKEQYCZAKDX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 80.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.09
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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 3473382) is 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)c2nc3ccccc3s2)c(C)c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is AEDZKEQYCZAKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-16-10-11-22(18(3)13-16)33-25-20(27(32)31-12-6-7-17(2)24(31)30-25)14-19(15-28)26-29-21-8-4-5-9-23(21)34-26/h4-14H,1-3H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 464.55 g/mol, XLogP of 6.09, 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-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3473382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).