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

C35H27ClN2O7S — CID 126002472

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

ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002472) has the molecular formula C35H27ClN2O7S and a molecular weight of 655.13 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002472
• Molecular Formula: C35H27ClN2O7S
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.12
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-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\c3ccc(-c4ccc(Cl)c(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C35H27ClN2O7S/c1-4-44-34(41)29-30(20-9-6-5-7-10-20)37-35-38(31(29)22-11-8-12-23(17-22)42-2)32(39)28(46-35)19-24-14-16-27(45-24)21-13-15-26(36)25(18-21)33(40)43-3/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m1/s1
• InChIKey: BPGVUQNEQKXDNG-KUSDHMTMSA-N
• XLogP: 5.64
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.13
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002472) is ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-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-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-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\c3ccc(-c4ccc(Cl)c(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is BPGVUQNEQKXDNG-KUSDHMTMSA-N. The full InChI is InChI=1S/C35H27ClN2O7S/c1-4-44-34(41)29-30(20-9-6-5-7-10-20)37-35-38(31(29)22-11-8-12-23(17-22)42-2)32(39)28(46-35)19-24-14-16-27(45-24)21-13-15-26(36)25(18-21)33(40)43-3/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 655.13 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).