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

C38H28ClN3O5S — CID 99652413

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652413) has the molecular formula C38H28ClN3O5S and a molecular weight of 674.18 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99652413
• Molecular Formula: C38H28ClN3O5S
• Molecular Weight: 674.18 g/mol
• Exact Mass: 673.14
• IUPAC Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-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(Cc4ccccc4Cl)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H28ClN3O5S/c1-2-45-37(44)33-34(23-10-4-3-5-11-23)40-38-42(35(33)24-16-17-30-31(18-24)47-22-46-30)36(43)32(48-38)19-26-21-41(29-15-9-7-13-27(26)29)20-25-12-6-8-14-28(25)39/h3-19,21,35H,2,20,22H2,1H3/b32-19-/t35-/m1/s1
• InChIKey: DEWKZNAKUARFHG-CUJVHFRDSA-N
• XLogP: 6.32
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652413) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-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(Cc4ccccc4Cl)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is DEWKZNAKUARFHG-CUJVHFRDSA-N. The full InChI is InChI=1S/C38H28ClN3O5S/c1-2-45-37(44)33-34(23-10-4-3-5-11-23)40-38-42(35(33)24-16-17-30-31(18-24)47-22-46-30)36(43)32(48-38)19-26-21-41(29-15-9-7-13-27(26)29)20-25-12-6-8-14-28(25)39/h3-19,21,35H,2,20,22H2,1H3/b32-19-/t35-/m1/s1.

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 674.18 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).