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

C32H26ClN3O3S — CID 3384743

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

ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3384743) has the molecular formula C32H26ClN3O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3384743
• Molecular Formula: C32H26ClN3O3S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.14
• IUPAC Name: ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C32H26ClN3O3S/c1-3-39-31(38)28-20(2)34-32-36(29(28)21-11-5-4-6-12-21)30(37)27(40-32)17-23-19-35(26-16-10-8-14-24(23)26)18-22-13-7-9-15-25(22)33/h4-17,19,29H,3,18H2,1-2H3
• InChIKey: XQYQYHSKYHMRLD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3384743) is ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)c(=O)n2C1c1ccccc1.

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

The InChIKey is XQYQYHSKYHMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O3S/c1-3-39-31(38)28-20(2)34-32-36(29(28)21-11-5-4-6-12-21)30(37)27(40-32)17-23-19-35(26-16-10-8-14-24(23)26)18-22-13-7-9-15-25(22)33/h4-17,19,29H,3,18H2,1-2H3.

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

ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.10 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3384743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).