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

C34H31ClN2O10S — CID 126037559

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

ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037559) has the molecular formula C34H31ClN2O10S and a molecular weight of 695.15 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037559
• Molecular Formula: C34H31ClN2O10S
• Molecular Weight: 695.15 g/mol
• Exact Mass: 694.14
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(-c4cc(C(=O)OC)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C34H31ClN2O10S/c1-6-44-26-15-19(9-12-25(26)46-17-28(38)42-4)30-29(33(41)45-7-2)18(3)36-34-37(30)31(39)27(48-34)16-21-10-13-24(47-21)22-14-20(32(40)43-5)8-11-23(22)35/h8-16,30H,6-7,17H2,1-5H3/b27-16-/t30-/m0/s1
• InChIKey: IXELONCOROUXJC-ZSWKDXAVSA-N
• XLogP: 4.45
• TPSA: 144.86 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.15
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037559) is ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(-c4cc(C(=O)OC)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IXELONCOROUXJC-ZSWKDXAVSA-N. The full InChI is InChI=1S/C34H31ClN2O10S/c1-6-44-26-15-19(9-12-25(26)46-17-28(38)42-4)30-29(33(41)45-7-2)18(3)36-34-37(30)31(39)27(48-34)16-21-10-13-24(47-21)22-14-20(32(40)43-5)8-11-23(22)35/h8-16,30H,6-7,17H2,1-5H3/b27-16-/t30-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 695.15 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).