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

C32H33N3O6S2 — CID 126211361

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

ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126211361) has the molecular formula C32H33N3O6S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126211361
• Molecular Formula: C32H33N3O6S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.18
• IUPAC Name: ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4sc(C)c(C)c4C(=O)OC)c3C)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C32H33N3O6S2/c1-9-41-31(38)26-18(4)33-32-35(27(26)22-12-10-11-13-23(22)39-7)28(36)24(43-32)15-21-14-16(2)34(19(21)5)29-25(30(37)40-8)17(3)20(6)42-29/h10-15,27H,9H2,1-8H3/b24-15-/t27-/m0/s1
• InChIKey: MPMMCNAUFBYEMK-LKWZWFHSSA-N
• XLogP: 4.68
• TPSA: 101.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126211361) is ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4sc(C)c(C)c4C(=O)OC)c3C)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is MPMMCNAUFBYEMK-LKWZWFHSSA-N. The full InChI is InChI=1S/C32H33N3O6S2/c1-9-41-31(38)26-18(4)33-32-35(27(26)22-12-10-11-13-23(22)39-7)28(36)24(43-32)15-21-14-16(2)34(19(21)5)29-25(30(37)40-8)17(3)20(6)42-29/h10-15,27H,9H2,1-8H3/b24-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126211361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).