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

C34H26N2O7S — CID 98086348

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

3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98086348) has the molecular formula C34H26N2O7S and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 98086348
• Molecular Formula: C34H26N2O7S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.15
• IUPAC Name: 3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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]1c1cccc(OC)c1
• InChI: InChI=1S/C34H26N2O7S/c1-3-42-33(40)28-29(20-9-5-4-6-10-20)35-34-36(30(28)22-12-8-14-24(18-22)41-2)31(37)27(44-34)19-25-15-16-26(43-25)21-11-7-13-23(17-21)32(38)39/h4-19,30H,3H2,1-2H3,(H,38,39)/b27-19+/t30-/m0/s1
• InChIKey: WDKQMFMJBQXXTM-BFOKUZPWSA-N
• XLogP: 4.90
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 98086348) is 3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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]1c1cccc(OC)c1.

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

The InChIKey is WDKQMFMJBQXXTM-BFOKUZPWSA-N. The full InChI is InChI=1S/C34H26N2O7S/c1-3-42-33(40)28-29(20-9-5-4-6-10-20)35-34-36(30(28)22-12-8-14-24(18-22)41-2)31(37)27(44-34)19-25-15-16-26(43-25)21-11-7-13-23(17-21)32(38)39/h4-19,30H,3H2,1-2H3,(H,38,39)/b27-19+/t30-/m0/s1.

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

3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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 606.66 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-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 98086348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).