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

C36H35ClN4O3S — CID 126100551

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

(2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100551) has the molecular formula C36H35ClN4O3S and a molecular weight of 639.22 g/mol. Its IUPAC name is (2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126100551
• Molecular Formula: C36H35ClN4O3S
• Molecular Weight: 639.22 g/mol
• Exact Mass: 638.21
• IUPAC Name: (2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C36H35ClN4O3S/c1-6-39(7-2)35(43)32-22(3)38-36-41(33(32)26-16-10-13-19-30(26)44-5)34(42)31(45-36)20-27-23(4)40(29-18-12-9-15-25(27)29)21-24-14-8-11-17-28(24)37/h8-20,33H,6-7,21H2,1-5H3/b31-20+/t33-/m0/s1
• InChIKey: BQUVRNOUVBNEPC-XNMXCUJWSA-N
• XLogP: 6.08
• TPSA: 68.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.22
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100551) is (2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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/c3c(C)n(Cc4ccccc4Cl)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is BQUVRNOUVBNEPC-XNMXCUJWSA-N. The full InChI is InChI=1S/C36H35ClN4O3S/c1-6-39(7-2)35(43)32-22(3)38-36-41(33(32)26-16-10-13-19-30(26)44-5)34(42)31(45-36)20-27-23(4)40(29-18-12-9-15-25(27)29)21-24-14-8-11-17-28(24)37/h8-20,33H,6-7,21H2,1-5H3/b31-20+/t33-/m0/s1.

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

(2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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 639.22 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]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 126100551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).