(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide

C25H22N4OS — CID 177380423

IUPAC(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIInChI=1S/C25H22N4OS/c26-22-8-4-5-9-23(22)29-24(30)15-12-18-10-13-19(14-11-18)25-28-17-21(31-25)16-27-20-6-2-1-3-7-20/h1-15,17,27H,16,26H2,(H,29,30)/b15-12+
InChIKeyQSCNEPJIZHYDFO-NTCAYCPXSA-N
MW426.55 g/mol
LogP5.66
Rot. Bonds7

About (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide (PubChem CID 177380423) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide
PubChem CID177380423
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIInChI=1S/C25H22N4OS/c26-22-8-4-5-9-23(22)29-24(30)15-12-18-10-13-19(14-11-18)25-28-17-21(31-25)16-27-20-6-2-1-3-7-20/h1-15,17,27H,16,26H2,(H,29,30)/b15-12+
InChIKeyQSCNEPJIZHYDFO-NTCAYCPXSA-N
XLogP5.66
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(2-amino-5-(thiazol-2-yl)phenyl)benzamide
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N-(2-aminophenyl)-4-(1,3-thiazol-2-yl)benzamide
CID 10193406
N-(2-aminophenyl)-4-{5-[(propylamino)methyl]-1,3-thiazol-2-yl}benzamide
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3-Anilino-1-(2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5919925
(E)-N-(2-aminophenyl)-3-[2-(3-methylphenyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 166627233
(E)-N-(2-aminophenyl)-3-[2-(4-methylphenyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 166630143
(E)-N-(2-aminophenyl)-3-[2-(1H-indol-6-yl)-1,3-thiazol-5-yl]prop-2-enamide
CID 166630944
2-(4-methylphenyl)-N-phenyl-1,3-thiazole-5-carboxamide
CID 122190918
N-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 156013017
N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 156014437

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide (CID 177380423) is (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide?
The InChIKey is QSCNEPJIZHYDFO-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H22N4OS/c26-22-8-4-5-9-23(22)29-24(30)15-12-18-10-13-19(14-11-18)25-28-17-21(31-25)16-27-20-6-2-1-3-7-20/h1-15,17,27H,16,26H2,(H,29,30)/b15-12+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 426.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[5-(anilinomethyl)-1,3-thiazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 177380423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).