ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

C23H20ClN3O4S3 — CID 3539551

About ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate

ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (PubChem CID 3539551) has the molecular formula C23H20ClN3O4S3 and a molecular weight of 534.08 g/mol. Its IUPAC name is ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• PubChem CID: 3539551
• Molecular Formula: C23H20ClN3O4S3
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.03
• IUPAC Name: ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C23H20ClN3O4S3/c1-4-31-18(28)12-33-22-25-20-19(21(29)27(22)16-7-5-6-8-17(16)30-3)34-23(32)26(20)14-9-10-15(24)13(2)11-14/h5-11H,4,12H2,1-3H3
• InChIKey: YSGUFECLHBSFAG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 75.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate (CID 3539551) is ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c(=O)n1-c1ccccc1OC.

What is the InChIKey of ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

The InChIKey is YSGUFECLHBSFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S3/c1-4-31-18(28)12-33-22-25-20-19(21(29)27(22)16-7-5-6-8-17(16)30-3)34-23(32)26(20)14-9-10-15(24)13(2)11-14/h5-11H,4,12H2,1-3H3.

What are the key properties of ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate?

ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate has a molecular weight of 534.08 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3539551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).