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

C27H24N2O4S — CID 92643957

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

ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92643957) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 92643957
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-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]1c1ccccc1
• InChI: InChI=1S/C27H24N2O4S/c1-4-32-26(31)23-16(2)28-27-29(24(23)18-10-6-5-7-11-18)25(30)22(34-27)15-20-14-19-12-8-9-13-21(19)33-17(20)3/h5-15,17,24H,4H2,1-3H3/b22-15+/t17-,24-/m0/s1
• InChIKey: APINEEKRTLUYPC-HPIUCDOKSA-N
• XLogP: 3.61
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92643957) is ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-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]1c1ccccc1.

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

The InChIKey is APINEEKRTLUYPC-HPIUCDOKSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-4-32-26(31)23-16(2)28-27-29(24(23)18-10-6-5-7-11-18)25(30)22(34-27)15-20-14-19-12-8-9-13-21(19)33-17(20)3/h5-15,17,24H,4H2,1-3H3/b22-15+/t17-,24-/m0/s1.

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

ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92643957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).