(2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C30H30N4O3S — CID 42578261

About (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

(2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 42578261) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

• Compound Name: (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• PubChem CID: 42578261
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• SMILES: CC(C)COc1cccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OCC(C)C)c2)C=3C#N)c1
• InChI: InChI=1S/C30H30N4O3S/c1-18(2)16-36-22-9-5-7-20(11-22)12-26-29(35)34-28(33)24(14-31)27(25(15-32)30(34)38-26)21-8-6-10-23(13-21)37-17-19(3)4/h5-13,18-19,27H,16-17,33H2,1-4H3/b26-12-/t27-/m0/s1
• InChIKey: ASXAEGRPNGQYGQ-BOLWRUQSSA-N
• XLogP: 3.93
• TPSA: 114.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 42578261) is (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

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

The canonical SMILES for (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is CC(C)COc1cccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OCC(C)C)c2)C=3C#N)c1.

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

The InChIKey is ASXAEGRPNGQYGQ-BOLWRUQSSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-18(2)16-36-22-9-5-7-20(11-22)12-26-29(35)34-28(33)24(14-31)27(25(15-32)30(34)38-26)21-8-6-10-23(13-21)37-17-19(3)4/h5-13,18-19,27H,16-17,33H2,1-4H3/b26-12-/t27-/m0/s1.

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

(2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 526.66 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 42578261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).