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

C36H27N3O3S — CID 126005732

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

ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126005732) has the molecular formula C36H27N3O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126005732
• Molecular Formula: C36H27N3O3S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.18
• IUPAC Name: ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C36H27N3O3S/c1-2-42-35(41)30-32(24-16-8-4-9-17-24)38-36-39(33(30)25-18-10-5-11-19-25)34(40)29(43-36)22-27-26-20-12-13-21-28(26)37-31(27)23-14-6-3-7-15-23/h3-22,33,37H,2H2,1H3/b29-22+/t33-/m1/s1
• InChIKey: KIHUZNBRROQRQT-HDTMOYDISA-N
• XLogP: 6.08
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126005732) is ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is KIHUZNBRROQRQT-HDTMOYDISA-N. The full InChI is InChI=1S/C36H27N3O3S/c1-2-42-35(41)30-32(24-16-8-4-9-17-24)38-36-39(33(30)25-18-10-5-11-19-25)34(40)29(43-36)22-27-26-20-12-13-21-28(26)37-31(27)23-14-6-3-7-15-23/h3-22,33,37H,2H2,1H3/b29-22+/t33-/m1/s1.

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

ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126005732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).