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

C33H30ClN3O5S — CID 126110813

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

4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126110813) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126110813
• Molecular Formula: C33H30ClN3O5S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.16
• IUPAC Name: 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H30ClN3O5S/c1-4-36(5-2)31(39)28-20(3)35-33-37(29(28)23-12-14-25(34)15-13-23)30(38)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)32(40)41/h6-18,29H,4-5,19H2,1-3H3,(H,40,41)/b27-18+/t29-/m1/s1
• InChIKey: IZBYXPYHIBLHII-PQRKSKNISA-N
• XLogP: 5.03
• TPSA: 101.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126110813) is 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-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)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is IZBYXPYHIBLHII-PQRKSKNISA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-4-36(5-2)31(39)28-20(3)35-33-37(29(28)23-12-14-25(34)15-13-23)30(38)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)32(40)41/h6-18,29H,4-5,19H2,1-3H3,(H,40,41)/b27-18+/t29-/m1/s1.

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

4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 616.14 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126110813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).