(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid

C18H17N3O2S — CID 90334712

IUPAC(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
SMILESO=C(O)/C(CC1C=CC=CC1)=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H17N3O2S/c22-17(23)15(11-13-7-3-1-4-8-13)20-21-18-19-16(12-24-18)14-9-5-2-6-10-14/h1-7,9-10,12-13H,8,11H2,(H,19,21)(H,22,23)/b20-15+
InChIKeyWZAAZRZNMYMJNW-HMMYKYKNSA-N
MW339.42 g/mol
LogP4.18
Rot. Bonds6

About (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid

(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid (PubChem CID 90334712) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
PubChem CID90334712
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
SMILESO=C(O)/C(CC1C=CC=CC1)=N/Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H17N3O2S/c22-17(23)15(11-13-7-3-1-4-8-13)20-21-18-19-16(12-24-18)14-9-5-2-6-10-14/h1-7,9-10,12-13H,8,11H2,(H,19,21)(H,22,23)/b20-15+
InChIKeyWZAAZRZNMYMJNW-HMMYKYKNSA-N
XLogP4.18
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one
CID 5423172
ethyl (2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoate
CID 13157648
(2E)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propan-1-ol
CID 59364038
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
4-phenyl-N-(4-phenylbut-3-en-2-ylideneamino)-1,3-thiazol-2-amine
CID 2875908
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
(2Z)-3-(4-chlorophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706350
(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 56689411
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-cyclopentylacetate
CID 2340359
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 140611607

Frequently Asked Questions

What is the IUPAC name of (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid (CID 90334712) is (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid is O=C(O)/C(CC1C=CC=CC1)=N/Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid?
The InChIKey is WZAAZRZNMYMJNW-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-17(23)15(11-13-7-3-1-4-8-13)20-21-18-19-16(12-24-18)14-9-5-2-6-10-14/h1-7,9-10,12-13H,8,11H2,(H,19,21)(H,22,23)/b20-15+.
What are the key properties of (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid?
(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 90334712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).