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

C29H29ClN4O2S — CID 126105471

About (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126105471) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126105471
• Molecular Formula: C29H29ClN4O2S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.17
• IUPAC Name: (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClN4O2S/c1-6-33(7-2)28(36)25-17(3)31-29-34(26(25)19-12-14-20(30)15-13-19)27(35)24(37-29)16-22-18(4)32(5)23-11-9-8-10-21(22)23/h8-16,26H,6-7H2,1-5H3/b24-16+/t26-/m0/s1
• InChIKey: QNNSFSUUCAZWLI-MKWGYRPRSA-N
• XLogP: 4.56
• TPSA: 59.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126105471) is (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-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(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is QNNSFSUUCAZWLI-MKWGYRPRSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c1-6-33(7-2)28(36)25-17(3)31-29-34(26(25)19-12-14-20(30)15-13-19)27(35)24(37-29)16-22-18(4)32(5)23-11-9-8-10-21(22)23/h8-16,26H,6-7H2,1-5H3/b24-16+/t26-/m0/s1.

What are the key properties of (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-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-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 533.10 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-chlorophenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126105471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).