methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H33Cl2N3O3S — CID 126048622

About methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048622) has the molecular formula C36H33Cl2N3O3S and a molecular weight of 658.65 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048622
• Molecular Formula: C36H33Cl2N3O3S
• Molecular Weight: 658.65 g/mol
• Exact Mass: 657.16
• IUPAC Name: methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccc(C)cc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H33Cl2N3O3S/c1-19(2)24-9-11-25(12-10-24)33-32(35(43)44-6)21(4)39-36-41(33)34(42)31(45-36)17-26-22(5)40(30-14-7-20(3)15-27(26)30)18-23-8-13-28(37)29(38)16-23/h7-17,19,33H,18H2,1-6H3/b31-17-/t33-/m1/s1
• InChIKey: WRWYAAPGKWNXOM-XZYZCHRKSA-N
• XLogP: 7.46
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048622) is methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Cl)c(Cl)c4)c4ccc(C)cc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WRWYAAPGKWNXOM-XZYZCHRKSA-N. The full InChI is InChI=1S/C36H33Cl2N3O3S/c1-19(2)24-9-11-25(12-10-24)33-32(35(43)44-6)21(4)39-36-41(33)34(42)31(45-36)17-26-22(5)40(30-14-7-20(3)15-27(26)30)18-23-8-13-28(37)29(38)16-23/h7-17,19,33H,18H2,1-6H3/b31-17-/t33-/m1/s1.

What are the key properties of methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.65 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).