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

C19H19ClN4O2S3 — CID 135893706

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

2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 135893706) has the molecular formula C19H19ClN4O2S3 and a molecular weight of 467.04 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-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
• PubChem CID: 135893706
• Molecular Formula: C19H19ClN4O2S3
• Molecular Weight: 467.04 g/mol
• Exact Mass: 466.04
• IUPAC Name: 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
• SMILES: O=C(CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1)NC1CCCCC1
• InChI: InChI=1S/C19H19ClN4O2S3/c20-11-6-8-13(9-7-11)24-16-15(29-19(24)27)17(26)23-18(22-16)28-10-14(25)21-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,21,25)(H,22,23,26)
• InChIKey: CBMXCYZZYQZRQY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.04
LogP ≤ 5	4.70
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 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide (CID 135893706) is 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide.

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-cyclohexylacetamide?

The canonical SMILES for 2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[nH]1)NC1CCCCC1.

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-cyclohexylacetamide?

The InChIKey is CBMXCYZZYQZRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S3/c20-11-6-8-13(9-7-11)24-16-15(29-19(24)27)17(26)23-18(22-16)28-10-14(25)21-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,21,25)(H,22,23,26).

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-cyclohexylacetamide?

2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 467.04 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyclohexylacetamide is sourced from PubChem (CID 135893706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).