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

C26H22N4O5S — CID 93029319

IUPAC(2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1
InChIInChI=1S/C26H22N4O5S/c1-32-15-6-5-14(20(10-15)34-3)9-22-25(31)30-24(29)18(12-27)23(19(13-28)26(30)36-22)17-8-7-16(33-2)11-21(17)35-4/h5-11,23H,29H2,1-4H3/b22-9+/t23-/m0/s1
InChIKeyBUQYOEJTDLQMFU-ZRBAAYQNSA-N
MW502.55 g/mol
LogP1.90
Rot. Bonds6

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

(2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 93029319) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

Compound Name(2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
PubChem CID93029319
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name(2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1
InChIInChI=1S/C26H22N4O5S/c1-32-15-6-5-14(20(10-15)34-3)9-22-25(31)30-24(29)18(12-27)23(19(13-28)26(30)36-22)17-8-7-16(33-2)11-21(17)35-4/h5-11,23H,29H2,1-4H3/b22-9+/t23-/m0/s1
InChIKeyBUQYOEJTDLQMFU-ZRBAAYQNSA-N
XLogP1.90
TPSA132.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 4042416
methyl (2E,7R)-5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 1215673
(2Z)-5-amino-6-cyano-N-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273162
(7R)-5-amino-7-naphthalen-1-yl-2-(naphthalen-1-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 129442603
5-amino-7-naphthalen-1-yl-2-(naphthalen-1-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 3757293
(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 143690359
(2Z,7S)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356497
(2E,7R)-5-amino-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1356501
ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 4213064
(2Z)-5-amino-6-cyano-7-(2,3-dimethoxyphenyl)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273300
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The IUPAC name of (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 93029319) is (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.
What is the SMILES notation for (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The canonical SMILES for (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1.
What is the InChIKey of (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The InChIKey is BUQYOEJTDLQMFU-ZRBAAYQNSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-32-15-6-5-14(20(10-15)34-3)9-22-25(31)30-24(29)18(12-27)23(19(13-28)26(30)36-22)17-8-7-16(33-2)11-21(17)35-4/h5-11,23H,29H2,1-4H3/b22-9+/t23-/m0/s1.
What are the key properties of (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
(2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 502.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7R)-5-amino-7-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 93029319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).