methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24N2O3S2 — CID 5349602

About methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5349602) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5349602
• Molecular Formula: C24H24N2O3S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.12
• IUPAC Name: methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H24N2O3S2/c1-14-19(22(28)29-5)20(15-8-10-16(11-9-15)24(2,3)4)26-21(27)18(31-23(26)25-14)13-17-7-6-12-30-17/h6-13,20H,1-5H3/b18-13+
• InChIKey: INFNTMFHDIGASB-QGOAFFKASA-N
• XLogP: 3.77
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5349602) is methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is INFNTMFHDIGASB-QGOAFFKASA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-14-19(22(28)29-5)20(15-8-10-16(11-9-15)24(2,3)4)26-21(27)18(31-23(26)25-14)13-17-7-6-12-30-17/h6-13,20H,1-5H3/b18-13+.

What are the key properties of methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5349602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).