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

C20H15ClN4O3S3 — CID 135908835

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

2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 135908835) has the molecular formula C20H15ClN4O3S3 and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 135908835
• Molecular Formula: C20H15ClN4O3S3
• Molecular Weight: 491.02 g/mol
• Exact Mass: 490.00
• IUPAC Name: 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1
• InChI: InChI=1S/C20H15ClN4O3S3/c1-28-14-5-3-2-4-13(14)22-15(26)10-30-19-23-17-16(18(27)24-19)31-20(29)25(17)12-8-6-11(21)7-9-12/h2-9H,10H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: SCGOZFUIHYCDPE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 135908835) is 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1.

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

The InChIKey is SCGOZFUIHYCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S3/c1-28-14-5-3-2-4-13(14)22-15(26)10-30-19-23-17-16(18(27)24-19)31-20(29)25(17)12-8-6-11(21)7-9-12/h2-9H,10H2,1H3,(H,22,26)(H,23,24,27).

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

2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 491.02 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).