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

C31H27ClN2O7S — CID 126040915

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

4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126040915) has the molecular formula C31H27ClN2O7S and a molecular weight of 607.08 g/mol. Its IUPAC name is 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126040915
• Molecular Formula: C31H27ClN2O7S
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.12
• IUPAC Name: 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1
• InChI: InChI=1S/C31H27ClN2O7S/c1-4-6-22-26(30(38)40-5-2)27(21-15-19(32)11-13-24(21)39-3)34-28(35)25(42-31(34)33-22)16-20-12-14-23(41-20)17-7-9-18(10-8-17)29(36)37/h7-16,27H,4-6H2,1-3H3,(H,36,37)/b25-16+/t27-/m0/s1
• InChIKey: NXXVNUZHDIMTGX-QPJBPQEWSA-N
• XLogP: 5.20
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126040915) is 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1.

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

The InChIKey is NXXVNUZHDIMTGX-QPJBPQEWSA-N. The full InChI is InChI=1S/C31H27ClN2O7S/c1-4-6-22-26(30(38)40-5-2)27(21-15-19(32)11-13-24(21)39-3)34-28(35)25(42-31(34)33-22)16-20-12-14-23(41-20)17-7-9-18(10-8-17)29(36)37/h7-16,27H,4-6H2,1-3H3,(H,36,37)/b25-16+/t27-/m0/s1.

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

4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 607.08 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).