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

C29H25ClN4O4S3 — CID 46370447

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 46370447) has the molecular formula C29H25ClN4O4S3 and a molecular weight of 625.20 g/mol. Its IUPAC name is 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 46370447
• Molecular Formula: C29H25ClN4O4S3
• Molecular Weight: 625.20 g/mol
• Exact Mass: 624.07
• IUPAC Name: 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c(=O)n2-c2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C29H25ClN4O4S3/c1-16-5-7-18(8-6-16)34-27(36)25-26(33(29(39)41-25)19-9-11-21(30)17(2)13-19)32-28(34)40-15-24(35)31-22-12-10-20(37-3)14-23(22)38-4/h5-14H,15H2,1-4H3,(H,31,35)
• InChIKey: JDEIWSDIFSJIKS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.20
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
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 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 46370447) is 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c(=O)n2-c2ccc(C)cc2)c(OC)c1.

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

The InChIKey is JDEIWSDIFSJIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4S3/c1-16-5-7-18(8-6-16)34-27(36)25-26(33(29(39)41-25)19-9-11-21(30)17(2)13-19)32-28(34)40-15-24(35)31-22-12-10-20(37-3)14-23(22)38-4/h5-14H,15H2,1-4H3,(H,31,35).

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 625.20 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 46370447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).