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

C37H35N3O6S2 — CID 126210957

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

ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126210957) has the molecular formula C37H35N3O6S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126210957
• Molecular Formula: C37H35N3O6S2
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.20
• IUPAC Name: ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4sc(C)c(C)c4C(=O)OC)c3C)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C37H35N3O6S2/c1-8-46-36(43)30-31(24-14-10-9-11-15-24)38-37-40(32(30)26-16-12-13-17-27(26)44-6)33(41)28(48-37)19-25-18-20(2)39(22(25)4)34-29(35(42)45-7)21(3)23(5)47-34/h9-19,32H,8H2,1-7H3/b28-19-/t32-/m1/s1
• InChIKey: JUTJXESZPXYTQH-VVGPUZASSA-N
• XLogP: 5.82
• TPSA: 101.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126210957) is ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)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,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JUTJXESZPXYTQH-VVGPUZASSA-N. The full InChI is InChI=1S/C37H35N3O6S2/c1-8-46-36(43)30-31(24-14-10-9-11-15-24)38-37-40(32(30)26-16-12-13-17-27(26)44-6)33(41)28(48-37)19-25-18-20(2)39(22(25)4)34-29(35(42)45-7)21(3)23(5)47-34/h9-19,32H,8H2,1-7H3/b28-19-/t32-/m1/s1.

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

ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 681.84 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[1-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126210957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).