N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H32N4O2S3 — CID 126479125

About N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 126479125) has the molecular formula C26H32N4O2S3 and a molecular weight of 528.77 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 126479125
• Molecular Formula: C26H32N4O2S3
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.17
• IUPAC Name: N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCN(CC)CC.CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)cc1
• InChI: InChI=1S/C20H17N3O2S3.C6H15N/c1-3-25-14-10-8-13(9-11-14)22-17-16(28-20(22)27)18(24)23(19(26)21-17)15-7-5-4-6-12(15)2;1-4-7(5-2)6-3/h4-11H,3H2,1-2H3,(H,21,26);4-6H2,1-3H3
• InChIKey: PHLPCCUVUQUTIC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 55.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	6.69
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 N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 126479125) is N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCN(CC)CC.CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)cc1.

What is the InChIKey of N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is PHLPCCUVUQUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3.C6H15N/c1-3-25-14-10-8-13(9-11-14)22-17-16(28-20(22)27)18(24)23(19(26)21-17)15-7-5-4-6-12(15)2;1-4-7(5-2)6-3/h4-11H,3H2,1-2H3,(H,21,26);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 528.77 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-(4-ethoxyphenyl)-6-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 126479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).