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

C28H22N2O6S — CID 1041854

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

2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1041854) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 1041854
• Molecular Formula: C28H22N2O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C28H22N2O6S/c1-3-35-27(34)23-16(2)29-28-30(24(23)17-9-5-4-6-10-17)25(31)22(37-28)15-18-13-14-21(36-18)19-11-7-8-12-20(19)26(32)33/h4-15,24H,3H2,1-2H3,(H,32,33)/t24-/m0/s1
• InChIKey: SQVOQFSRBILWOM-DEOSSOPVSA-N
• XLogP: 3.76
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 1041854) is 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-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-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is SQVOQFSRBILWOM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-3-35-27(34)23-16(2)29-28-30(24(23)17-9-5-4-6-10-17)25(31)22(37-28)15-18-13-14-21(36-18)19-11-7-8-12-20(19)26(32)33/h4-15,24H,3H2,1-2H3,(H,32,33)/t24-/m0/s1.

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

2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 514.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1041854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).