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

C37H32N2O8S — CID 126177020

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

2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126177020) has the molecular formula C37H32N2O8S and a molecular weight of 664.74 g/mol. Its IUPAC name is 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126177020
• Molecular Formula: C37H32N2O8S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.19
• IUPAC Name: 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C37H32N2O8S/c1-4-44-28-18-16-23(20-29(28)45-5-2)33-31(36(43)46-6-3)32(22-12-8-7-9-13-22)38-37-39(33)34(40)30(48-37)21-24-17-19-27(47-24)25-14-10-11-15-26(25)35(41)42/h7-21,33H,4-6H2,1-3H3,(H,41,42)/b30-21+/t33-/m0/s1
• InChIKey: XOCAYJZEBLHCBW-GOQPZEPVSA-N
• XLogP: 5.69
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126177020) is 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1.

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

The InChIKey is XOCAYJZEBLHCBW-GOQPZEPVSA-N. The full InChI is InChI=1S/C37H32N2O8S/c1-4-44-28-18-16-23(20-29(28)45-5-2)33-31(36(43)46-6-3)32(22-12-8-7-9-13-22)38-37-39(33)34(40)30(48-37)21-24-17-19-27(47-24)25-14-10-11-15-26(25)35(41)42/h7-21,33H,4-6H2,1-3H3,(H,41,42)/b30-21+/t33-/m0/s1.

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

2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 664.74 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[(5S)-5-(3,4-diethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126177020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).