ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29N3O3S2 — CID 6511176

About ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6511176) has the molecular formula C33H29N3O3S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6511176
• Molecular Formula: C33H29N3O3S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.17
• IUPAC Name: ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C33H29N3O3S2/c1-4-35-20-23(25-13-9-10-14-26(25)35)19-27-31(37)36-30(22-15-17-24(40-3)18-16-22)28(32(38)39-5-2)29(34-33(36)41-27)21-11-7-6-8-12-21/h6-20,30H,4-5H2,1-3H3/b27-19-
• InChIKey: AMNCSMWOLPQIRJ-DIBXZPPDSA-N
• XLogP: 5.63
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6511176) is ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2C1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AMNCSMWOLPQIRJ-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H29N3O3S2/c1-4-35-20-23(25-13-9-10-14-26(25)35)19-27-31(37)36-30(22-15-17-24(40-3)18-16-22)28(32(38)39-5-2)29(34-33(36)41-27)21-11-7-6-8-12-21/h6-20,30H,4-5H2,1-3H3/b27-19-.

What are the key properties of ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.75 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6511176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).