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

C35H33ClN4O2S — CID 126102822

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

(2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126102822) has the molecular formula C35H33ClN4O2S and a molecular weight of 609.20 g/mol. Its IUPAC name is (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126102822
• Molecular Formula: C35H33ClN4O2S
• Molecular Weight: 609.20 g/mol
• Exact Mass: 608.20
• IUPAC Name: (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-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(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H33ClN4O2S/c1-5-38(6-2)34(42)31-22(3)37-35-40(32(31)25-16-18-26(36)19-17-25)33(41)30(43-35)20-28-23(4)39(21-24-12-8-7-9-13-24)29-15-11-10-14-27(28)29/h7-20,32H,5-6,21H2,1-4H3/b30-20+/t32-/m0/s1
• InChIKey: FTYNMKIOJZIJHC-AOFXREQWSA-N
• XLogP: 6.07
• TPSA: 59.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.20
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126102822) is (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-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)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-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(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is FTYNMKIOJZIJHC-AOFXREQWSA-N. The full InChI is InChI=1S/C35H33ClN4O2S/c1-5-38(6-2)34(42)31-22(3)37-35-40(32(31)25-16-18-26(36)19-17-25)33(41)30(43-35)20-28-23(4)39(21-24-12-8-7-9-13-24)29-15-11-10-14-27(28)29/h7-20,32H,5-6,21H2,1-4H3/b30-20+/t32-/m0/s1.

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

(2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 609.20 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126102822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).