N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C22H20N4O3S3 — CID 135951256

About N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951256) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 135951256
• Molecular Formula: C22H20N4O3S3
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.07
• IUPAC Name: N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CCc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c(=O)[nH]1
• InChI: InChI=1S/C22H20N4O3S3/c1-3-13-7-4-5-10-16(13)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)14-8-6-9-15(11-14)29-2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: UYOIXSZTGMPXTI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135951256) is N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2cccc(OC)c2)c(=O)[nH]1.

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

The InChIKey is UYOIXSZTGMPXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-3-13-7-4-5-10-16(13)23-17(27)12-31-21-24-19-18(20(28)25-21)32-22(30)26(19)14-8-6-9-15(11-14)29-2/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,25,28).

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

N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 484.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).