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

C21H17FN4O2S3 — CID 135951416

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

N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951416) has the molecular formula C21H17FN4O2S3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 135951416
• Molecular Formula: C21H17FN4O2S3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.05
• IUPAC Name: N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)cc1
• InChI: InChI=1S/C21H17FN4O2S3/c1-11-3-7-14(8-4-11)26-18-17(31-21(26)29)19(28)25-20(24-18)30-10-16(27)23-13-6-5-12(2)15(22)9-13/h3-9H,10H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: RSGIHJPQNNGBJY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135951416) is N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)cc1.

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

The InChIKey is RSGIHJPQNNGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S3/c1-11-3-7-14(8-4-11)26-18-17(31-21(26)29)19(28)25-20(24-18)30-10-16(27)23-13-6-5-12(2)15(22)9-13/h3-9H,10H2,1-2H3,(H,23,27)(H,24,25,28).

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

N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methylphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).