propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O4S — CID 126038334

About propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038334) has the molecular formula C35H33N3O4S and a molecular weight of 591.73 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038334
• Molecular Formula: C35H33N3O4S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.22
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(-c5ccccc5)[nH]c5c(C)cccc45)c(=O)n32)cc1
• InChI: InChI=1S/C35H33N3O4S/c1-6-41-25-17-15-24(16-18-25)32-29(34(40)42-20(2)3)22(5)36-35-38(32)33(39)28(43-35)19-27-26-14-10-11-21(4)30(26)37-31(27)23-12-8-7-9-13-23/h7-20,32,37H,6H2,1-5H3/b28-19+/t32-/m1/s1
• InChIKey: BIPWQUODMHLXAO-BJYVYPIYSA-N
• XLogP: 6.04
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038334) is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(-c5ccccc5)[nH]c5c(C)cccc45)c(=O)n32)cc1.

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

The InChIKey is BIPWQUODMHLXAO-BJYVYPIYSA-N. The full InChI is InChI=1S/C35H33N3O4S/c1-6-41-25-17-15-24(16-18-25)32-29(34(40)42-20(2)3)22(5)36-35-38(32)33(39)28(43-35)19-27-26-14-10-11-21(4)30(26)37-31(27)23-12-8-7-9-13-23/h7-20,32,37H,6H2,1-5H3/b28-19+/t32-/m1/s1.

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

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).