3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

C31H28N2O7S — CID 5160892

About 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 5160892) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 5160892
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1
• InChI: InChI=1S/C31H28N2O7S/c1-16(2)39-30(37)26-18(4)32-31-33(27(26)19-8-10-21(38-5)11-9-19)28(34)25(41-31)15-22-12-13-24(40-22)23-14-20(29(35)36)7-6-17(23)3/h6-16,27H,1-5H3,(H,35,36)
• InChIKey: HPSBYUGZHNIQBS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 5160892) is 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1.

What is the InChIKey of 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The InChIKey is HPSBYUGZHNIQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-16(2)39-30(37)26-18(4)32-31-33(27(26)19-8-10-21(38-5)11-9-19)28(34)25(41-31)15-22-12-13-24(40-22)23-14-20(29(35)36)7-6-17(23)3/h6-16,27H,1-5H3,(H,35,36).

What are the key properties of 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 572.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-(4-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 5160892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).