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

C27H26ClN3O4S — CID 126102004

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

methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (PubChem CID 126102004) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
• PubChem CID: 126102004
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H26ClN3O4S/c1-5-30(6-2)25(33)22-16(3)29-27-31(23(22)18-11-13-20(28)14-12-18)24(32)21(36-27)15-17-7-9-19(10-8-17)26(34)35-4/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m0/s1
• InChIKey: INCZPEFRIGUOST-QFVBLGFASA-N
• XLogP: 3.54
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate (CID 126102004) is methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate?

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

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

The InChIKey is INCZPEFRIGUOST-QFVBLGFASA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-5-30(6-2)25(33)22-16(3)29-27-31(23(22)18-11-13-20(28)14-12-18)24(32)21(36-27)15-17-7-9-19(10-8-17)26(34)35-4/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m0/s1.

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

methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate has a molecular weight of 524.04 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate is sourced from PubChem (CID 126102004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).