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

C27H26N2O6S — CID 45100546

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

4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 45100546) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• PubChem CID: 45100546
• Molecular Formula: C27H26N2O6S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C27H26N2O6S/c1-5-34-26(33)22-16(4)28-27-29(23(22)19-8-6-7-9-20(19)35-15(2)3)24(30)21(36-27)14-17-10-12-18(13-11-17)25(31)32/h6-15,23H,5H2,1-4H3,(H,31,32)/t23-/m1/s1
• InChIKey: FSIATQUKKDBLDM-HSZRJFAPSA-N
• XLogP: 3.28
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 45100546) is 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C.

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

The InChIKey is FSIATQUKKDBLDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-5-34-26(33)22-16(4)28-27-29(23(22)19-8-6-7-9-20(19)35-15(2)3)24(30)21(36-27)14-17-10-12-18(13-11-17)25(31)32/h6-15,23H,5H2,1-4H3,(H,31,32)/t23-/m1/s1.

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

4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 506.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 45100546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).