ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24N2O4S2 — CID 51683170

About ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51683170) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51683170
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C24H24N2O4S2/c1-4-12-30-17-10-8-16(9-11-17)14-19-22(27)26-21(18-7-6-13-31-18)20(23(28)29-5-2)15(3)25-24(26)32-19/h6-11,13-14,21H,4-5,12H2,1-3H3/b19-14-/t21-/m1/s1
• InChIKey: GBJLVLCBVMOTNG-LUDQZLGDSA-N
• XLogP: 3.65
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51683170) is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1.

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

The InChIKey is GBJLVLCBVMOTNG-LUDQZLGDSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-4-12-30-17-10-8-16(9-11-17)14-19-22(27)26-21(18-7-6-13-31-18)20(23(28)29-5-2)15(3)25-24(26)32-19/h6-11,13-14,21H,4-5,12H2,1-3H3/b19-14-/t21-/m1/s1.

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51683170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).