(2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C36H26N4O3S — CID 2067593

About (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

(2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 2067593) has the molecular formula C36H26N4O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

• Compound Name: (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• PubChem CID: 2067593
• Molecular Formula: C36H26N4O3S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.17
• IUPAC Name: (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• SMILES: N#CC1=C(N)n2c(s/c(=C/c3ccc(OCc4ccccc4)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C36H26N4O3S/c37-20-30-33(27-13-17-29(18-14-27)43-23-26-9-5-2-6-10-26)31(21-38)36-40(34(30)39)35(41)32(44-36)19-24-11-15-28(16-12-24)42-22-25-7-3-1-4-8-25/h1-19,33H,22-23,39H2/b32-19+/t33-/m0/s1
• InChIKey: FDEIFTLCDWDBER-AJXYAIDJSA-N
• XLogP: 5.02
• TPSA: 114.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The IUPAC name of (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 2067593) is (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

What is the SMILES notation for (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The canonical SMILES for (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is N#CC1=C(N)n2c(s/c(=C/c3ccc(OCc4ccccc4)cc3)c2=O)=C(C#N)[C@H]1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The InChIKey is FDEIFTLCDWDBER-AJXYAIDJSA-N. The full InChI is InChI=1S/C36H26N4O3S/c37-20-30-33(27-13-17-29(18-14-27)43-23-26-9-5-2-6-10-26)31(21-38)36-40(34(30)39)35(41)32(44-36)19-24-11-15-28(16-12-24)42-22-25-7-3-1-4-8-25/h1-19,33H,22-23,39H2/b32-19+/t33-/m0/s1.

What are the key properties of (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

(2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 594.70 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 2067593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).