N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C29H25FN4O2S3 — CID 3481568

About N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 3481568) has the molecular formula C29H25FN4O2S3 and a molecular weight of 576.74 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 3481568
• Molecular Formula: C29H25FN4O2S3
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1
• InChI: InChI=1S/C29H25FN4O2S3/c1-16-5-10-21(11-6-16)33-27(36)25-26(34(29(37)39-25)23-13-17(2)7-12-22(23)30)32-28(33)38-15-24(35)31-20-9-8-18(3)19(4)14-20/h5-14H,15H2,1-4H3,(H,31,35)
• InChIKey: IVOYDKYOJBVZMZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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 N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 3481568) is N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is IVOYDKYOJBVZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S3/c1-16-5-10-21(11-6-16)33-27(36)25-26(34(29(37)39-25)23-13-17(2)7-12-22(23)30)32-28(33)38-15-24(35)31-20-9-8-18(3)19(4)14-20/h5-14H,15H2,1-4H3,(H,31,35).

What are the key properties of N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 576.74 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).