ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H40N2O9S — CID 126040291

About ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040291) has the molecular formula C38H40N2O9S and a molecular weight of 700.81 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040291
• Molecular Formula: C38H40N2O9S
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.25
• IUPAC Name: ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)OCC)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C38H40N2O9S/c1-8-46-36(42)26-13-10-24(11-14-26)21-48-28-16-12-25(18-30(28)44-6)19-32-35(41)40-34(27-15-17-29(49-22(3)4)31(20-27)45-7)33(37(43)47-9-2)23(5)39-38(40)50-32/h10-20,22,34H,8-9,21H2,1-7H3/b32-19+/t34-/m0/s1
• InChIKey: MDJFCZJDYXJTTB-HWANIQDNSA-N
• XLogP: 5.36
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040291) is ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)OCC)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is MDJFCZJDYXJTTB-HWANIQDNSA-N. The full InChI is InChI=1S/C38H40N2O9S/c1-8-46-36(42)26-13-10-24(11-14-26)21-48-28-16-12-25(18-30(28)44-6)19-32-35(41)40-34(27-15-17-29(49-22(3)4)31(20-27)45-7)33(37(43)47-9-2)23(5)39-38(40)50-32/h10-20,22,34H,8-9,21H2,1-7H3/b32-19+/t34-/m0/s1.

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

ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 700.81 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).