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

C26H27ClN4O2S3 — CID 3557044

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-(3-methylbutyl)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-(3-methylbutyl)acetamide (PubChem CID 3557044) has the molecular formula C26H27ClN4O2S3 and a molecular weight of 559.18 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-(3-methylbutyl)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-(3-methylbutyl)acetamide
• PubChem CID: 3557044
• Molecular Formula: C26H27ClN4O2S3
• Molecular Weight: 559.18 g/mol
• Exact Mass: 558.10
• 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-(3-methylbutyl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c2=O)cc1
• InChI: InChI=1S/C26H27ClN4O2S3/c1-15(2)11-12-28-21(32)14-35-25-29-23-22(24(33)31(25)18-7-5-16(3)6-8-18)36-26(34)30(23)19-9-10-20(27)17(4)13-19/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,32)
• InChIKey: SGMAXIZHPAMYRW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
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 2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)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-(3-methylbutyl)acetamide (CID 3557044) 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-(3-methylbutyl)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-(3-methylbutyl)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-(3-methylbutyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c2=O)cc1.

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-(3-methylbutyl)acetamide?

The InChIKey is SGMAXIZHPAMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S3/c1-15(2)11-12-28-21(32)14-35-25-29-23-22(24(33)31(25)18-7-5-16(3)6-8-18)36-26(34)30(23)19-9-10-20(27)17(4)13-19/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,32).

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-(3-methylbutyl)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-(3-methylbutyl)acetamide has a molecular weight of 559.18 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methylbutyl)acetamide is sourced from PubChem (CID 3557044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).