propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28N2O4S2 — CID 3384524

About propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3384524) has the molecular formula C27H28N2O4S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3384524
• Molecular Formula: C27H28N2O4S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.15
• IUPAC Name: propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2
• InChI: InChI=1S/C27H28N2O4S2/c1-6-32-21-10-8-7-9-19(21)15-22-25(30)29-24(18-11-13-20(34-5)14-12-18)23(26(31)33-16(2)3)17(4)28-27(29)35-22/h7-16,24H,6H2,1-5H3
• InChIKey: KBYIAGGVDNCVTA-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3384524) is propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2.

What is the InChIKey of propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KBYIAGGVDNCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S2/c1-6-32-21-10-8-7-9-19(21)15-22-25(30)29-24(18-11-13-20(34-5)14-12-18)23(26(31)33-16(2)3)17(4)28-27(29)35-22/h7-16,24H,6H2,1-5H3.

What are the key properties of propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3384524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).