4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

C31H28N2O8S — CID 98311983

About 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 98311983) has the molecular formula C31H28N2O8S and a molecular weight of 588.64 g/mol. Its IUPAC name is 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 98311983
• Molecular Formula: C31H28N2O8S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.16
• IUPAC Name: 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H28N2O8S/c1-6-40-30(37)26-17(3)32-31-33(27(26)18-8-11-23(38-4)24(14-18)39-5)28(34)25(42-31)15-20-9-12-22(41-20)21-10-7-19(29(35)36)13-16(21)2/h7-15,27H,6H2,1-5H3,(H,35,36)/b25-15+/t27-/m1/s1
• InChIKey: HZOXJBZWGIOOTD-CRCYZHLCSA-N
• XLogP: 4.08
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (CID 98311983) is 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is HZOXJBZWGIOOTD-CRCYZHLCSA-N. The full InChI is InChI=1S/C31H28N2O8S/c1-6-40-30(37)26-17(3)32-31-33(27(26)18-8-11-23(38-4)24(14-18)39-5)28(34)25(42-31)15-20-9-12-22(41-20)21-10-7-19(29(35)36)13-16(21)2/h7-15,27H,6H2,1-5H3,(H,35,36)/b25-15+/t27-/m1/s1.

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

4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 588.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 98311983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).