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

C34H24N2O8S — CID 98094323

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

3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98094323) has the molecular formula C34H24N2O8S and a molecular weight of 620.64 g/mol. Its IUPAC name is 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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: 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 98094323
• Molecular Formula: C34H24N2O8S
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.13
• IUPAC Name: 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H24N2O8S/c1-2-41-33(40)28-29(19-7-4-3-5-8-19)35-34-36(30(28)21-11-13-25-26(16-21)43-18-42-25)31(37)27(45-34)17-23-12-14-24(44-23)20-9-6-10-22(15-20)32(38)39/h3-17,30H,2,18H2,1H3,(H,38,39)/b27-17+/t30-/m0/s1
• InChIKey: ODVSFTLQLIGOFB-CCLVUABDSA-N
• XLogP: 4.62
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 98094323) is 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 ODVSFTLQLIGOFB-CCLVUABDSA-N. The full InChI is InChI=1S/C34H24N2O8S/c1-2-41-33(40)28-29(19-7-4-3-5-8-19)35-34-36(30(28)21-11-13-25-26(16-21)43-18-42-25)31(37)27(45-34)17-23-12-14-24(44-23)20-9-6-10-22(15-20)32(38)39/h3-17,30H,2,18H2,1H3,(H,38,39)/b27-17+/t30-/m0/s1.

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

3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 620.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-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 98094323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).