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

C28H20ClN5O2S3 — CID 5071015

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

5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5071015) has the molecular formula C28H20ClN5O2S3 and a molecular weight of 590.16 g/mol. Its IUPAC name is 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5071015
• Molecular Formula: C28H20ClN5O2S3
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.05
• IUPAC Name: 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCc4cc(=O)n5cc(Cl)ccc5n4)nc32)cc1C
• InChI: InChI=1S/C28H20ClN5O2S3/c1-16-8-10-21(12-17(16)2)33-25-24(39-28(33)37)26(36)34(20-6-4-3-5-7-20)27(31-25)38-15-19-13-23(35)32-14-18(29)9-11-22(32)30-19/h3-14H,15H2,1-2H3
• InChIKey: RXJIUZDICWUDQC-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 74.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	6.54
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 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5071015) is 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCc4cc(=O)n5cc(Cl)ccc5n4)nc32)cc1C.

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

The InChIKey is RXJIUZDICWUDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2S3/c1-16-8-10-21(12-17(16)2)33-25-24(39-28(33)37)26(36)34(20-6-4-3-5-7-20)27(31-25)38-15-19-13-23(35)32-14-18(29)9-11-22(32)30-19/h3-14H,15H2,1-2H3.

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

5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 590.16 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5071015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).