methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate

C17H15N3O5S — CID 3324886

IUPACmethyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H15N3O5S/c1-20(16-13-5-3-4-6-15(13)26(23,24)19-16)18-10-12-9-11(17(22)25-2)7-8-14(12)21/h3-10,21H,1-2H3
InChIKeySIXDQUQUJPMYOF-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.59
Rot. Bonds3

About methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate

methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate (PubChem CID 3324886) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
PubChem CID3324886
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Namemethyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H15N3O5S/c1-20(16-13-5-3-4-6-15(13)26(23,24)19-16)18-10-12-9-11(17(22)25-2)7-8-14(12)21/h3-10,21H,1-2H3
InChIKeySIXDQUQUJPMYOF-UHFFFAOYSA-N
XLogP1.59
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 5237949
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 6187283
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
CID 172566365
3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 3846299
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333
methyl 4-hydroxy-3-[2-[(2-hydroxybenzoyl)amino]ethyliminomethyl]benzoate
CID 136719139
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
(2-hydroxy-5-methoxycarbonylphenyl)methylideneoxidanium
CID 154540125
2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
CID 63646450

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate (CID 3324886) is methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate?
The InChIKey is SIXDQUQUJPMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-20(16-13-5-3-4-6-15(13)26(23,24)19-16)18-10-12-9-11(17(22)25-2)7-8-14(12)21/h3-10,21H,1-2H3.
What are the key properties of methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate?
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate has a molecular weight of 373.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate is sourced from PubChem (CID 3324886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).