1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

C15H18BrN3O2S — CID 56642959

IUPAC1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(/C(C)=N/Nc2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C15H17N3O2S.BrH/c1-9(12-5-7-13(20-4)8-6-12)17-18-15-16-10(2)14(21-15)11(3)19;/h5-8H,1-4H3,(H,16,18);1H/b17-9+;
InChIKeyNZFVOPOMDCCWNY-WWIHJBQESA-N
MW384.30 g/mol
LogP4.08
Rot. Bonds5

About 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (PubChem CID 56642959) has the molecular formula C15H18BrN3O2S and a molecular weight of 384.30 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
PubChem CID56642959
Molecular FormulaC15H18BrN3O2S
Molecular Weight384.30 g/mol
Exact Mass383.03
IUPAC Name1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(/C(C)=N/Nc2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C15H17N3O2S.BrH/c1-9(12-5-7-13(20-4)8-6-12)17-18-15-16-10(2)14(21-15)11(3)19;/h5-8H,1-4H3,(H,16,18);1H/b17-9+;
InChIKeyNZFVOPOMDCCWNY-WWIHJBQESA-N
XLogP4.08
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-Methyl-2-[2-(4-methylphenoxy)ethylamino]-5-thiazolyl]ethanone
CID 1980098
2-amino-N'-(3,4-dimethoxybenzylidene)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 5398450
(E)-1-(2-(2-(2-methoxybenzylidene)hydrazinyl)-4-methylthiazol-5-yl)ethanone
CID 9652713
2-Hydroxybenzaldehyde (5-acetyl-4-methyl-1,3-thiazol-2-yl)hydrazone
CID 135433169
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 155540353
methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 155545558
Cdk1/2/4-IN-1
CID 164886606
(E)-1-(2-(2-(3-hydroxybenzylidene)hydrazinyl)-4-methylthiazol-5-yl)ethanone
CID 9622712
1-[2-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 5710309
Anisaldehyde 4,5-dimethylthiazolyl-hydrazone
CID 5710479
ethyl 2-[(2E)-2-[(4-methoxyphenyl)methylene]hydrazino]-4-methyl-thiazole-5-carboxylate
CID 9710713
ethyl 2-[(2E)-2-[(3,4-dimethoxyphenyl)methylene]hydrazino]-4-methyl-thiazole-5-carboxylate
CID 24310792

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The IUPAC name of 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (CID 56642959) is 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The canonical SMILES for 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is Br.COc1ccc(/C(C)=N/Nc2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The InChIKey is NZFVOPOMDCCWNY-WWIHJBQESA-N. The full InChI is InChI=1S/C15H17N3O2S.BrH/c1-9(12-5-7-13(20-4)8-6-12)17-18-15-16-10(2)14(21-15)11(3)19;/h5-8H,1-4H3,(H,16,18);1H/b17-9+;.
What are the key properties of 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide has a molecular weight of 384.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is sourced from PubChem (CID 56642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).