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

C29H24N2O6S2 — CID 129442329

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

3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 129442329) has the molecular formula C29H24N2O6S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 129442329
• Molecular Formula: C29H24N2O6S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.11
• IUPAC Name: 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C29H24N2O6S2/c1-4-36-28(35)24-16(2)30-29-31(25(24)17-8-11-21(38-3)12-9-17)26(32)23(39-29)15-20-10-13-22(37-20)18-6-5-7-19(14-18)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34)/t25-/m0/s1
• InChIKey: GEYPBVLTQMFSBZ-VWLOTQADSA-N
• XLogP: 4.48
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 129442329) is 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is GEYPBVLTQMFSBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24N2O6S2/c1-4-36-28(35)24-16(2)30-29-31(25(24)17-8-11-21(38-3)12-9-17)26(32)23(39-29)15-20-10-13-22(37-20)18-6-5-7-19(14-18)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34)/t25-/m0/s1.

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

3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 129442329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).