ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H25ClN4O3S — CID 124535575

About ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535575) has the molecular formula C33H25ClN4O3S and a molecular weight of 593.11 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535575
• Molecular Formula: C33H25ClN4O3S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.13
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H25ClN4O3S/c1-3-41-32(40)29-20(2)36-33-38(30(29)21-12-14-25(34)15-13-21)31(39)28(42-33)16-24-19-37(27-11-7-6-10-26(24)27)18-23-9-5-4-8-22(23)17-35/h4-16,19,30H,3,18H2,1-2H3/b28-16+/t30-/m0/s1
• InChIKey: JYMKFOIKBMCLFZ-KAEGSSFASA-N
• XLogP: 5.33
• TPSA: 89.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535575) is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JYMKFOIKBMCLFZ-KAEGSSFASA-N. The full InChI is InChI=1S/C33H25ClN4O3S/c1-3-41-32(40)29-20(2)36-33-38(30(29)21-12-14-25(34)15-13-21)31(39)28(42-33)16-24-19-37(27-11-7-6-10-26(24)27)18-23-9-5-4-8-22(23)17-35/h4-16,19,30H,3,18H2,1-2H3/b28-16+/t30-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.11 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).