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

C29H26N4O2S3 — CID 5005021

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

N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 5005021) has the molecular formula C29H26N4O2S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 5005021
• Molecular Formula: C29H26N4O2S3
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CCN(C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C29H26N4O2S3/c1-4-31(22-15-10-11-19(2)17-22)24(34)18-37-28-30-26-25(27(35)32(28)21-13-6-5-7-14-21)38-29(36)33(26)23-16-9-8-12-20(23)3/h5-17H,4,18H2,1-3H3
• InChIKey: CUBSRFHQLARLLU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 60.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
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 N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 5005021) is N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1)c1cccc(C)c1.

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

The InChIKey is CUBSRFHQLARLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S3/c1-4-31(22-15-10-11-19(2)17-22)24(34)18-37-28-30-26-25(27(35)32(28)21-13-6-5-7-14-21)38-29(36)33(26)23-16-9-8-12-20(23)3/h5-17H,4,18H2,1-3H3.

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

N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 558.75 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5005021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).