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

C26H20N2O6S2 — CID 129443887

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

4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 129443887) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 129443887
• Molecular Formula: C26H20N2O6S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.08
• IUPAC Name: 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-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(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C26H20N2O6S2/c1-3-33-25(32)21-14(2)27-26-28(22(21)19-5-4-12-35-19)23(29)20(36-26)13-17-10-11-18(34-17)15-6-8-16(9-7-15)24(30)31/h4-13,22H,3H2,1-2H3,(H,30,31)/t22-/m1/s1
• InChIKey: QDDWALIBJGJDJU-JOCHJYFZSA-N
• XLogP: 3.82
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 129443887) is 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-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(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cccs1.

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

The InChIKey is QDDWALIBJGJDJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c1-3-33-25(32)21-14(2)27-26-28(22(21)19-5-4-12-35-19)23(29)20(36-26)13-17-10-11-18(34-17)15-6-8-16(9-7-15)24(30)31/h4-13,22H,3H2,1-2H3,(H,30,31)/t22-/m1/s1.

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

4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 129443887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).