(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H26ClN3O4S — CID 126096320

About (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126096320) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126096320
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-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/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClN3O4S/c1-5-29(6-2)25(33)21-15(3)28-26-30(22(21)16-10-12-18(27)13-11-16)24(32)20(35-26)14-17-8-7-9-19(34-4)23(17)31/h7-14,22,31H,5-6H2,1-4H3/b20-14+/t22-/m0/s1
• InChIKey: NVIWAICZJVYFHW-FGGAIWKESA-N
• XLogP: 3.47
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126096320) is (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-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/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NVIWAICZJVYFHW-FGGAIWKESA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-5-29(6-2)25(33)21-15(3)28-26-30(22(21)16-10-12-18(27)13-11-16)24(32)20(35-26)14-17-8-7-9-19(34-4)23(17)31/h7-14,22,31H,5-6H2,1-4H3/b20-14+/t22-/m0/s1.

What are the key properties of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126096320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).