3-[[4-[(E)-[(5S)-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 126109978

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

3-[[4-[(E)-[(5S)-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 126109978) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is 3-[[4-[(E)-[(5S)-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: 3-[[4-[(E)-[(5S)-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: 126109978
• Molecular Formula: C33H30ClN3O5S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.16
• IUPAC Name: 3-[[4-[(E)-[(5S)-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(OCc4cccc(C(=O)O)c4)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)23-11-13-25(34)14-12-23)30(38)27(43-33)18-21-9-15-26(16-10-21)42-19-22-7-6-8-24(17-22)32(40)41/h6-18,29H,4-5,19H2,1-3H3,(H,40,41)/b27-18+/t29-/m0/s1
• InChIKey: CUBQLBLILDONEM-NNAGEYCMSA-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 3-[[4-[(E)-[(5S)-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 3-[[4-[(E)-[(5S)-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 126109978) is 3-[[4-[(E)-[(5S)-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 3-[[4-[(E)-[(5S)-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 3-[[4-[(E)-[(5S)-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(OCc4cccc(C(=O)O)c4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 3-[[4-[(E)-[(5S)-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 CUBQLBLILDONEM-NNAGEYCMSA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-4-36(5-2)31(39)28-20(3)35-33-37(29(28)23-11-13-25(34)14-12-23)30(38)27(43-33)18-21-9-15-26(16-10-21)42-19-22-7-6-8-24(17-22)32(40)41/h6-18,29H,4-5,19H2,1-3H3,(H,40,41)/b27-18+/t29-/m0/s1.

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

3-[[4-[(E)-[(5S)-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 3-[[4-[(E)-[(5S)-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 126109978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).