2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C31H27ClN2O8S — CID 126004261

About 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126004261) has the molecular formula C31H27ClN2O8S and a molecular weight of 623.08 g/mol. Its IUPAC name is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126004261
• Molecular Formula: C31H27ClN2O8S
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.12
• IUPAC Name: 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C31H27ClN2O8S/c1-5-40-24-14-18(8-11-23(24)39-4)27-26(30(38)41-6-2)16(3)33-31-34(27)28(35)25(43-31)15-19-9-12-22(42-19)17-7-10-20(29(36)37)21(32)13-17/h7-15,27H,5-6H2,1-4H3,(H,36,37)/b25-15-/t27-/m1/s1
• InChIKey: SEUNHUFYPDKDMY-SUAMDDGLSA-N
• XLogP: 4.82
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126004261) is 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1.

What is the InChIKey of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SEUNHUFYPDKDMY-SUAMDDGLSA-N. The full InChI is InChI=1S/C31H27ClN2O8S/c1-5-40-24-14-18(8-11-23(24)39-4)27-26(30(38)41-6-2)16(3)33-31-34(27)28(35)25(43-31)15-19-9-12-22(42-19)17-7-10-20(29(36)37)21(32)13-17/h7-15,27H,5-6H2,1-4H3,(H,36,37)/b25-15-/t27-/m1/s1.

What are the key properties of 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 623.08 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126004261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).