3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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

C32H30N2O7S — CID 126049282

About 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 126049282) has the molecular formula C32H30N2O7S and a molecular weight of 586.67 g/mol. Its IUPAC name is 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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: 126049282
• Molecular Formula: C32H30N2O7S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.18
• IUPAC Name: 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1
• InChI: InChI=1S/C32H30N2O7S/c1-6-39-22-11-9-20(10-12-22)28-27(31(38)40-17(2)3)19(5)33-32-34(28)29(35)26(42-32)16-23-13-14-25(41-23)24-15-21(30(36)37)8-7-18(24)4/h7-17,28H,6H2,1-5H3,(H,36,37)/b26-16+/t28-/m1/s1
• InChIKey: DBCKJOWZCIFDDF-UQDCTOEPSA-N
• XLogP: 4.85
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 126049282) is 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5cc(C(=O)O)ccc5C)o4)c(=O)n32)cc1.

What is the InChIKey of 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 DBCKJOWZCIFDDF-UQDCTOEPSA-N. The full InChI is InChI=1S/C32H30N2O7S/c1-6-39-22-11-9-20(10-12-22)28-27(31(38)40-17(2)3)19(5)33-32-34(28)29(35)26(42-32)16-23-13-14-25(41-23)24-15-21(30(36)37)8-7-18(24)4/h7-17,28H,6H2,1-5H3,(H,36,37)/b26-16+/t28-/m1/s1.

What are the key properties of 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 586.67 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(5R)-5-(4-ethoxyphenyl)-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 126049282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).