ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31ClN2O8S — CID 126042283

About ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042283) has the molecular formula C33H31ClN2O8S and a molecular weight of 651.14 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042283
• Molecular Formula: C33H31ClN2O8S
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.15
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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(-c4ccc(C(=O)OC)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C33H31ClN2O8S/c1-7-42-32(39)28-18(4)35-33-36(29(28)20-9-12-25(43-17(2)3)26(15-20)40-5)30(37)27(45-33)16-21-10-13-24(44-21)19-8-11-22(23(34)14-19)31(38)41-6/h8-17,29H,7H2,1-6H3/b27-16-/t29-/m0/s1
• InChIKey: KMQDMECFBCCLNE-VPHSIRQSSA-N
• XLogP: 5.29
• TPSA: 118.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042283) is ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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(-c4ccc(C(=O)OC)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 KMQDMECFBCCLNE-VPHSIRQSSA-N. The full InChI is InChI=1S/C33H31ClN2O8S/c1-7-42-32(39)28-18(4)35-33-36(29(28)20-9-12-25(43-17(2)3)26(15-20)40-5)30(37)27(45-33)16-21-10-13-24(44-21)19-8-11-22(23(34)14-19)31(38)41-6/h8-17,29H,7H2,1-6H3/b27-16-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 651.14 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]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 126042283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).