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

C33H26ClN3O5S — CID 124544169

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124544169) has the molecular formula C33H26ClN3O5S and a molecular weight of 612.11 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124544169
• Molecular Formula: C33H26ClN3O5S
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.13
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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(Cc4ccc(Cl)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H26ClN3O5S/c1-3-40-32(39)29-19(2)35-33-37(30(29)21-10-13-26-27(14-21)42-18-41-26)31(38)28(43-33)15-22-17-36(25-7-5-4-6-24(22)25)16-20-8-11-23(34)12-9-20/h4-15,17,30H,3,16,18H2,1-2H3/b28-15+/t30-/m0/s1
• InChIKey: TZKCPKBTLDTEFX-XSTKMXAKSA-N
• XLogP: 5.18
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124544169) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)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(Cc4ccc(Cl)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is TZKCPKBTLDTEFX-XSTKMXAKSA-N. The full InChI is InChI=1S/C33H26ClN3O5S/c1-3-40-32(39)29-19(2)35-33-37(30(29)21-10-13-26-27(14-21)42-18-41-26)31(38)28(43-33)15-22-17-36(25-7-5-4-6-24(22)25)16-20-8-11-23(34)12-9-20/h4-15,17,30H,3,16,18H2,1-2H3/b28-15+/t30-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.11 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).