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

C18H17N3O2S — CID 139518908

IUPAC6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1sc(N/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-12-16(13-7-3-2-4-8-13)20-18(24-12)21-19-11-14-9-5-6-10-15(14)17(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyAGTQJSMTJNRWSJ-YBFXNURJSA-N
MW339.42 g/mol
LogP4.25
Rot. Bonds5

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

6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 139518908) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID139518908
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCc1sc(N/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-12-16(13-7-3-2-4-8-13)20-18(24-12)21-19-11-14-9-5-6-10-15(14)17(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyAGTQJSMTJNRWSJ-YBFXNURJSA-N
XLogP4.25
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.25
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

6-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 166910120
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 112538638
5-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110339348
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 112538684
5-methyl-N-[(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 4057416
N-[(E)-1H-indol-3-ylmethylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 135719318
2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135590896
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530926
N-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110532113
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 139518908) is 6-[(E)-[(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)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid is Cc1sc(N/N=C/C2=CCCC=C2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AGTQJSMTJNRWSJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-16(13-7-3-2-4-8-13)20-18(24-12)21-19-11-14-9-5-6-10-15(14)17(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23)/b19-11+.
What are the key properties of 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 139518908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).