4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

C15H12BrN3OS — CID 135601226

IUPAC4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCn1c(=N/N=C/c2cc(Br)ccc2O)sc2ccccc21
InChIInChI=1S/C15H12BrN3OS/c1-19-12-4-2-3-5-14(12)21-15(19)18-17-9-10-8-11(16)6-7-13(10)20/h2-9,20H,1H3/b17-9+,18-15?
InChIKeyOMKHBFPPMYCSQH-DCDQPGEKSA-N
MW362.25 g/mol
LogP3.64
Rot. Bonds2

About 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (PubChem CID 135601226) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
PubChem CID135601226
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCn1c(=N/N=C/c2cc(Br)ccc2O)sc2ccccc21
InChIInChI=1S/C15H12BrN3OS/c1-19-12-4-2-3-5-14(12)21-15(19)18-17-9-10-8-11(16)6-7-13(10)20/h2-9,20H,1H3/b17-9+,18-15?
InChIKeyOMKHBFPPMYCSQH-DCDQPGEKSA-N
XLogP3.64
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 136802312
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448
2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136758778
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197
(Z)-3-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
CID 6904562
2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
CID 135618877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (CID 135601226) is 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is Cn1c(=N/N=C/c2cc(Br)ccc2O)sc2ccccc21.
What is the InChIKey of 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The InChIKey is OMKHBFPPMYCSQH-DCDQPGEKSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-19-12-4-2-3-5-14(12)21-15(19)18-17-9-10-8-11(16)6-7-13(10)20/h2-9,20H,1H3/b17-9+,18-15?.
What are the key properties of 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol has a molecular weight of 362.25 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135601226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).