(2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C36H36N6O9S — CID 99656238

About (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

(2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 99656238) has the molecular formula C36H36N6O9S and a molecular weight of 728.78 g/mol. Its IUPAC name is (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• PubChem CID: 99656238
• Molecular Formula: C36H36N6O9S
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.23
• IUPAC Name: (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• SMILES: COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C36H36N6O9S/c1-46-28-15-22(3-5-26(28)50-20-31(43)40-7-11-48-12-8-40)16-30-35(45)42-34(39)24(18-37)33(25(19-38)36(42)52-30)23-4-6-27(29(17-23)47-2)51-21-32(44)41-9-13-49-14-10-41/h3-6,15-17,33H,7-14,20-21,39H2,1-2H3/b30-16-/t33-/m0/s1
• InChIKey: USUOKNMCONWVSQ-KDDCWKTLSA-N
• XLogP: 0.35
• TPSA: 191.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 99656238) is (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The InChIKey is USUOKNMCONWVSQ-KDDCWKTLSA-N. The full InChI is InChI=1S/C36H36N6O9S/c1-46-28-15-22(3-5-26(28)50-20-31(43)40-7-11-48-12-8-40)16-30-35(45)42-34(39)24(18-37)33(25(19-38)36(42)52-30)23-4-6-27(29(17-23)47-2)51-21-32(44)41-9-13-49-14-10-41/h3-6,15-17,33H,7-14,20-21,39H2,1-2H3/b30-16-/t33-/m0/s1.

What are the key properties of (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

(2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 728.78 g/mol, XLogP of 0.35, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 99656238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).