ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26ClN3O4S2 — CID 126395947

About ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126395947) has the molecular formula C32H26ClN3O4S2 and a molecular weight of 616.16 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126395947
• Molecular Formula: C32H26ClN3O4S2
• Molecular Weight: 616.16 g/mol
• Exact Mass: 615.11
• IUPAC Name: ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C32H26ClN3O4S2/c1-4-40-31(39)25-18(2)34-32-36(27(25)20-11-15-22(41-3)16-12-20)30(38)28(42-32)26-23-7-5-6-8-24(23)35(29(26)37)17-19-9-13-21(33)14-10-19/h5-16,27H,4,17H2,1-3H3/b28-26+/t27-/m0/s1
• InChIKey: YOKQBKNBVWCAKI-ONQGDUAMSA-N
• XLogP: 5.09
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126395947) is ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is YOKQBKNBVWCAKI-ONQGDUAMSA-N. The full InChI is InChI=1S/C32H26ClN3O4S2/c1-4-40-31(39)25-18(2)34-32-36(27(25)20-11-15-22(41-3)16-12-20)30(38)28(42-32)26-23-7-5-6-8-24(23)35(29(26)37)17-19-9-13-21(33)14-10-19/h5-16,27H,4,17H2,1-3H3/b28-26+/t27-/m0/s1.

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

ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.16 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126395947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).