6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid

C19H19N3O2S — CID 166910120

IUPAC6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1sc(N(C)/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-13-17(14-8-4-3-5-9-14)21-19(25-13)22(2)20-12-15-10-6-7-11-16(15)18(23)24/h3-5,8-12H,6-7H2,1-2H3,(H,23,24)/b20-12+
InChIKeyJQXOKPJAQFNNSD-UDWIEESQSA-N
MW353.45 g/mol
LogP4.27
Rot. Bonds5

About 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid

6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 166910120) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID166910120
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1sc(N(C)/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-13-17(14-8-4-3-5-9-14)21-19(25-13)22(2)20-12-15-10-6-7-11-16(15)18(23)24/h3-5,8-12H,6-7H2,1-2H3,(H,23,24)/b20-12+
InChIKeyJQXOKPJAQFNNSD-UDWIEESQSA-N
XLogP4.27
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 166910120) is 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid is Cc1sc(N(C)/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is JQXOKPJAQFNNSD-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-17(14-8-4-3-5-9-14)21-19(25-13)22(2)20-12-15-10-6-7-11-16(15)18(23)24/h3-5,8-12H,6-7H2,1-2H3,(H,23,24)/b20-12+.
What are the key properties of 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 353.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 166910120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).