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

C26H24N2O5S2 — CID 40951017

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

4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 40951017) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• PubChem CID: 40951017
• Molecular Formula: C26H24N2O5S2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.11
• IUPAC Name: 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• SMILES: CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C26H24N2O5S2/c1-14(2)33-25(32)21-15(3)27-26-28(22(21)17-9-11-19(34-4)12-10-17)23(29)20(35-26)13-16-5-7-18(8-6-16)24(30)31/h5-14,22H,1-4H3,(H,30,31)/b20-13-/t22-/m1/s1
• InChIKey: FUAXUTONTYSFHP-VLOXRPPESA-N
• XLogP: 3.61
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 40951017) is 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

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

The canonical SMILES for 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1.

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

The InChIKey is FUAXUTONTYSFHP-VLOXRPPESA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-14(2)33-25(32)21-15(3)27-26-28(22(21)17-9-11-19(34-4)12-10-17)23(29)20(35-26)13-16-5-7-18(8-6-16)24(30)31/h5-14,22H,1-4H3,(H,30,31)/b20-13-/t22-/m1/s1.

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

4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 508.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 40951017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).