(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H26ClN3O3S — CID 126115305

About (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126115305) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126115305
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C26H26ClN3O3S/c1-5-29(6-2)25(32)22-16(3)28-26-30(23(22)18-12-8-10-14-20(18)33-4)24(31)21(34-26)15-17-11-7-9-13-19(17)27/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m0/s1
• InChIKey: ZEFAVDLUZXDWEL-QFVBLGFASA-N
• XLogP: 3.77
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126115305) is (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ZEFAVDLUZXDWEL-QFVBLGFASA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-5-29(6-2)25(32)22-16(3)28-26-30(23(22)18-12-8-10-14-20(18)33-4)24(31)21(34-26)15-17-11-7-9-13-19(17)27/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m0/s1.

What are the key properties of (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(2-chlorophenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126115305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).