1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

C15H18BrN3O3S — CID 2848587

IUPAC1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(OC)c(C=NNc2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C15H17N3O3S.BrH/c1-9-14(10(2)19)22-15(17-9)18-16-8-11-7-12(20-3)5-6-13(11)21-4;/h5-8H,1-4H3,(H,17,18);1H
InChIKeyIECVALJIUAZINC-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide

1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (PubChem CID 2848587) has the molecular formula C15H18BrN3O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
PubChem CID2848587
Molecular FormulaC15H18BrN3O3S
Molecular Weight400.30 g/mol
Exact Mass399.03
IUPAC Name1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
SMILESBr.COc1ccc(OC)c(C=NNc2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C15H17N3O3S.BrH/c1-9-14(10(2)19)22-15(17-9)18-16-8-11-7-12(20-3)5-6-13(11)21-4;/h5-8H,1-4H3,(H,17,18);1H
InChIKeyIECVALJIUAZINC-UHFFFAOYSA-N
XLogP3.70
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110532642
methyl 2-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110536796
4-[2-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885904
1-[2-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 136732910
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5349994
methyl 2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110532559
ethyl 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40548236
methyl N-[(2,5-dimethoxyphenyl)methylideneamino]carbamate
CID 5087461
methyl 2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136926687
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8878410
N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 2755791
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-methyloxamide
CID 126140196

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The IUPAC name of 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide (CID 2848587) is 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The canonical SMILES for 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is Br.COc1ccc(OC)c(C=NNc2nc(C)c(C(C)=O)s2)c1.
What is the InChIKey of 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
The InChIKey is IECVALJIUAZINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.BrH/c1-9-14(10(2)19)22-15(17-9)18-16-8-11-7-12(20-3)5-6-13(11)21-4;/h5-8H,1-4H3,(H,17,18);1H.
What are the key properties of 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide?
1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide has a molecular weight of 400.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide is sourced from PubChem (CID 2848587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).