3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C27H19N5O2S3 — CID 5005020

About 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5005020) has the molecular formula C27H19N5O2S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5005020
• Molecular Formula: C27H19N5O2S3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.07
• IUPAC Name: 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCc3cc(=O)n4ccccc4n3)nc21
• InChI: InChI=1S/C27H19N5O2S3/c1-17-9-5-6-12-20(17)32-24-23(37-27(32)35)25(34)31(19-10-3-2-4-11-19)26(29-24)36-16-18-15-22(33)30-14-8-7-13-21(30)28-18/h2-15H,16H2,1H3
• InChIKey: VWHVRXPPRUIWKY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 74.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5005020) is 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCc3cc(=O)n4ccccc4n3)nc21.

What is the InChIKey of 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is VWHVRXPPRUIWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2S3/c1-17-9-5-6-12-20(17)32-24-23(37-27(32)35)25(34)31(19-10-3-2-4-11-19)26(29-24)36-16-18-15-22(33)30-14-8-7-13-21(30)28-18/h2-15H,16H2,1H3.

What are the key properties of 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 541.68 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5005020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).