3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C21H24N4O3S3 — CID 136896277

About 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 136896277) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136896277
• Molecular Formula: C21H24N4O3S3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC[C@H]4C)nc32)cc1
• InChI: InChI=1S/C21H24N4O3S3/c1-3-28-15-9-7-14(8-10-15)25-18-17(31-21(25)29)19(27)23-20(22-18)30-12-16(26)24-11-5-4-6-13(24)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,27)/t13-/m1/s1
• InChIKey: WUVBTJLZOQZQGC-CYBMUJFWSA-N
• XLogP: 4.40
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	4.40
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 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 136896277) is 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCCC[C@H]4C)nc32)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WUVBTJLZOQZQGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-3-28-15-9-7-14(8-10-15)25-18-17(31-21(25)29)19(27)23-20(22-18)30-12-16(26)24-11-5-4-6-13(24)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,27)/t13-/m1/s1.

What are the key properties of 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 476.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136896277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).