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

C30H28N4O5S3 — CID 45488840

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

N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 45488840) has the molecular formula C30H28N4O5S3 and a molecular weight of 620.78 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 45488840
• Molecular Formula: C30H28N4O5S3
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.12
• IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCC(=O)Nc4cc(OC)ccc4OC)nc32)cc1
• InChI: InChI=1S/C30H28N4O5S3/c1-5-39-21-12-10-19(11-13-21)33-27-26(42-30(33)40)28(36)34(20-8-6-18(2)7-9-20)29(32-27)41-17-25(35)31-23-16-22(37-3)14-15-24(23)38-4/h6-16H,5,17H2,1-4H3,(H,31,35)
• InChIKey: RMFVKMQHRBZXJI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 45488840) is N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCC(=O)Nc4cc(OC)ccc4OC)nc32)cc1.

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

The InChIKey is RMFVKMQHRBZXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S3/c1-5-39-21-12-10-19(11-13-21)33-27-26(42-30(33)40)28(36)34(20-8-6-18(2)7-9-20)29(32-27)41-17-25(35)31-23-16-22(37-3)14-15-24(23)38-4/h6-16H,5,17H2,1-4H3,(H,31,35).

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

N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 620.78 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 45488840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).