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

C25H22N2O4S2 — CID 40830856

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

ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40830856) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40830856
• Molecular Formula: C25H22N2O4S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.10
• IUPAC Name: ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C25H22N2O4S2/c1-4-30-24(29)21-14(2)26-25-27(22(21)19-10-7-11-32-19)23(28)20(33-25)13-17-12-16-8-5-6-9-18(16)31-15(17)3/h5-13,15,22H,4H2,1-3H3/b20-13-/t15-,22+/m0/s1
• InChIKey: YVZUYYSKVSOXTH-KITICZKCSA-N
• XLogP: 3.68
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40830856) is ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-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-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1cccs1.

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

The InChIKey is YVZUYYSKVSOXTH-KITICZKCSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-4-30-24(29)21-14(2)26-25-27(22(21)19-10-7-11-32-19)23(28)20(33-25)13-17-12-16-8-5-6-9-18(16)31-15(17)3/h5-13,15,22H,4H2,1-3H3/b20-13-/t15-,22+/m0/s1.

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

ethyl (2Z,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 3.68, 4 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-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40830856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).