ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H35N3O3S — CID 3320230

About ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3320230) has the molecular formula C36H35N3O3S and a molecular weight of 589.76 g/mol. Its IUPAC name is ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3320230
• Molecular Formula: C36H35N3O3S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.24
• IUPAC Name: ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H35N3O3S/c1-6-42-35(41)32-24(5)37-36-39(33(32)27-16-14-26(15-17-27)22(2)3)34(40)31(43-36)19-28-21-38(30-13-8-7-12-29(28)30)20-25-11-9-10-23(4)18-25/h7-19,21-22,33H,6,20H2,1-5H3
• InChIKey: HMBHSULYFLQLFH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3320230) is ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is HMBHSULYFLQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O3S/c1-6-42-35(41)32-24(5)37-36-39(33(32)27-16-14-26(15-17-27)22(2)3)34(40)31(43-36)19-28-21-38(30-13-8-7-12-29(28)30)20-25-11-9-10-23(4)18-25/h7-19,21-22,33H,6,20H2,1-5H3.

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

ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.76 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3320230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).