3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C17H16BrN3O4S2 — CID 136802312

IUPAC3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1/c(=N\N=C/c2cc(Br)ccc2O)sc2ccccc21
InChIInChI=1S/C17H16BrN3O4S2/c18-13-6-7-15(22)12(10-13)11-19-20-17-21(8-3-9-27(23,24)25)14-4-1-2-5-16(14)26-17/h1-2,4-7,10-11,22H,3,8-9H2,(H,23,24,25)/b19-11-,20-17+
InChIKeyIJJRXLJPSOGMCD-ZFISKCCJSA-N
MW470.37 g/mol
LogP3.38
Rot. Bonds6

About 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 136802312) has the molecular formula C17H16BrN3O4S2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID136802312
Molecular FormulaC17H16BrN3O4S2
Molecular Weight470.37 g/mol
Exact Mass468.98
IUPAC Name3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCn1/c(=N\N=C/c2cc(Br)ccc2O)sc2ccccc21
InChIInChI=1S/C17H16BrN3O4S2/c18-13-6-7-15(22)12(10-13)11-19-20-17-21(8-3-9-27(23,24)25)14-4-1-2-5-16(14)26-17/h1-2,4-7,10-11,22H,3,8-9H2,(H,23,24,25)/b19-11-,20-17+
InChIKeyIJJRXLJPSOGMCD-ZFISKCCJSA-N
XLogP3.38
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
CID 135618877
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135642956
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 136791215
3-[3-methyl-2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]imidazol-3-ium-1-yl]propane-1-sulfonate
CID 87597912
3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 87808562

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 136802312) is 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCn1/c(=N\N=C/c2cc(Br)ccc2O)sc2ccccc21.
What is the InChIKey of 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is IJJRXLJPSOGMCD-ZFISKCCJSA-N. The full InChI is InChI=1S/C17H16BrN3O4S2/c18-13-6-7-15(22)12(10-13)11-19-20-17-21(8-3-9-27(23,24)25)14-4-1-2-5-16(14)26-17/h1-2,4-7,10-11,22H,3,8-9H2,(H,23,24,25)/b19-11-,20-17+.
What are the key properties of 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 470.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 136802312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).