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

C31H27ClN4O3S — CID 126105511

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

(2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126105511) has the molecular formula C31H27ClN4O3S and a molecular weight of 571.10 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126105511
• Molecular Formula: C31H27ClN4O3S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.15
• IUPAC Name: (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-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/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H27ClN4O3S/c1-4-35(5-2)30(38)27-19(3)34-31-36(28(27)21-10-13-22(32)14-11-21)29(37)26(40-31)18-24-23-9-7-6-8-20(23)12-15-25(24)39-17-16-33/h6-15,18,28H,4-5,17H2,1-3H3/b26-18+/t28-/m0/s1
• InChIKey: QTLJIFXMLSNFQB-IAOUMNOZSA-N
• XLogP: 4.81
• TPSA: 87.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126105511) is (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-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)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-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/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is QTLJIFXMLSNFQB-IAOUMNOZSA-N. The full InChI is InChI=1S/C31H27ClN4O3S/c1-4-35(5-2)30(38)27-19(3)34-31-36(28(27)21-10-13-22(32)14-11-21)29(37)26(40-31)18-24-23-9-7-6-8-20(23)12-15-25(24)39-17-16-33/h6-15,18,28H,4-5,17H2,1-3H3/b26-18+/t28-/m0/s1.

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

(2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-chlorophenyl)-2-[[2-(cyanomethoxy)naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126105511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).