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

C25H26N2O4S2 — CID 3574793

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

ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3574793) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3574793
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C25H26N2O4S2/c1-6-30-24(29)21-16(5)26-25-27(22(21)17-7-9-18(10-8-17)31-14(2)3)23(28)20(33-25)13-19-15(4)11-12-32-19/h7-14,22H,6H2,1-5H3
• InChIKey: HXHNOGNCTYDUDW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3574793) is ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2C1c1ccc(OC(C)C)cc1.

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

The InChIKey is HXHNOGNCTYDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-6-30-24(29)21-16(5)26-25-27(22(21)17-7-9-18(10-8-17)31-14(2)3)23(28)20(33-25)13-19-15(4)11-12-32-19/h7-14,22H,6H2,1-5H3.

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

ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3574793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).