3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H22N4OS3 — CID 3511846

About 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3511846) has the molecular formula C26H22N4OS3 and a molecular weight of 502.69 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3511846
• Molecular Formula: C26H22N4OS3
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.10
• IUPAC Name: 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(-n2c(SCc3cccnc3)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1
• InChI: InChI=1S/C26H22N4OS3/c1-16-6-9-20(10-7-16)30-24(31)22-23(28-25(30)33-15-19-5-4-12-27-14-19)29(26(32)34-22)21-11-8-17(2)18(3)13-21/h4-14H,15H2,1-3H3
• InChIKey: CVZSQOZNFWFXRP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 52.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3511846) is 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(SCc3cccnc3)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1.

What is the InChIKey of 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is CVZSQOZNFWFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS3/c1-16-6-9-20(10-7-16)30-24(31)22-23(28-25(30)33-15-19-5-4-12-27-14-19)29(26(32)34-22)21-11-8-17(2)18(3)13-21/h4-14H,15H2,1-3H3.

What are the key properties of 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 502.69 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-6-(4-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3511846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).