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

C26H22N4OS — CID 143690359

IUPAC(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESCCc1ccccc1/C=c1/sc2n(c1=O)C(N)=C(C#N)C(c1ccccc1CC)C=2C#N
InChIInChI=1S/C26H22N4OS/c1-3-16-9-5-6-11-18(16)13-22-25(31)30-24(29)20(14-27)23(21(15-28)26(30)32-22)19-12-8-7-10-17(19)4-2/h5-13,23H,3-4,29H2,1-2H3/b22-13+
InChIKeyRKILQJXBWQZVAC-LPYMAVHISA-N
MW438.56 g/mol
LogP2.99
Rot. Bonds4

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

(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 143690359) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

Compound Name(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
PubChem CID143690359
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
SMILESCCc1ccccc1/C=c1/sc2n(c1=O)C(N)=C(C#N)C(c1ccccc1CC)C=2C#N
InChIInChI=1S/C26H22N4OS/c1-3-16-9-5-6-11-18(16)13-22-25(31)30-24(29)20(14-27)23(21(15-28)26(30)32-22)19-12-8-7-10-17(19)4-2/h5-13,23H,3-4,29H2,1-2H3/b22-13+
InChIKeyRKILQJXBWQZVAC-LPYMAVHISA-N
XLogP2.99
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
ethyl (2E,7R)-5-amino-6-cyano-7-(2-iodophenyl)-2-[(2-iodophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 40734986
ethyl 5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3751278
(2E,7S)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 1386079
5-amino-6-cyano-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 3806267
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
methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129442787
methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 5287003
(7S)-5-amino-7-anthracen-9-yl-2-(anthracen-9-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 129442160
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The IUPAC name of (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) is (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.
What is the SMILES notation for (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The canonical SMILES for (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is CCc1ccccc1/C=c1/sc2n(c1=O)C(N)=C(C#N)C(c1ccccc1CC)C=2C#N.
What is the InChIKey of (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
The InChIKey is RKILQJXBWQZVAC-LPYMAVHISA-N. The full InChI is InChI=1S/C26H22N4OS/c1-3-16-9-5-6-11-18(16)13-22-25(31)30-24(29)20(14-27)23(21(15-28)26(30)32-22)19-12-8-7-10-17(19)4-2/h5-13,23H,3-4,29H2,1-2H3/b22-13+.
What are the key properties of (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?
(2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 438.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-7-(2-ethylphenyl)-2-[(2-ethylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 143690359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).