4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C34H32N2O7S — CID 98078278

About 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 98078278) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 98078278
• Molecular Formula: C34H32N2O7S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C34H32N2O7S/c1-4-8-26-29(33(40)42-5-2)30(25-9-6-7-10-27(25)41-3)36-31(37)28(44-34(36)35-26)19-21-13-17-24(18-14-21)43-20-22-11-15-23(16-12-22)32(38)39/h6-7,9-19,30H,4-5,8,20H2,1-3H3,(H,38,39)/b28-19+/t30-/m1/s1
• InChIKey: MRPFGRHGRUXJSM-RAWKODRKSA-N
• XLogP: 4.86
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 98078278) is 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c2=O)=N1.

What is the InChIKey of 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is MRPFGRHGRUXJSM-RAWKODRKSA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-4-8-26-29(33(40)42-5-2)30(25-9-6-7-10-27(25)41-3)36-31(37)28(44-34(36)35-26)19-21-13-17-24(18-14-21)43-20-22-11-15-23(16-12-22)32(38)39/h6-7,9-19,30H,4-5,8,20H2,1-3H3,(H,38,39)/b28-19+/t30-/m1/s1.

What are the key properties of 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 612.70 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 98078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).