2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

C15H11Br2N3OS — CID 135615987

IUPAC2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCn1c(=N/N=C/c2cc(Br)c(O)c(Br)c2)sc2ccccc21
InChIInChI=1S/C15H11Br2N3OS/c1-20-12-4-2-3-5-13(12)22-15(20)19-18-8-9-6-10(16)14(21)11(17)7-9/h2-8,21H,1H3/b18-8+,19-15?
InChIKeyCALZKEOKJCVVMX-ZYHKQNKNSA-N
MW441.15 g/mol
LogP4.41
Rot. Bonds2

About 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (PubChem CID 135615987) has the molecular formula C15H11Br2N3OS and a molecular weight of 441.15 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
PubChem CID135615987
Molecular FormulaC15H11Br2N3OS
Molecular Weight441.15 g/mol
Exact Mass438.90
IUPAC Name2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCn1c(=N/N=C/c2cc(Br)c(O)c(Br)c2)sc2ccccc21
InChIInChI=1S/C15H11Br2N3OS/c1-20-12-4-2-3-5-13(12)22-15(20)19-18-8-9-6-10(16)14(21)11(17)7-9/h2-8,21H,1H3/b18-8+,19-15?
InChIKeyCALZKEOKJCVVMX-ZYHKQNKNSA-N
XLogP4.41
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136758778
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
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
(Z)-3-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
CID 6904562
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
(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
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (CID 135615987) is 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is Cn1c(=N/N=C/c2cc(Br)c(O)c(Br)c2)sc2ccccc21.
What is the InChIKey of 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The InChIKey is CALZKEOKJCVVMX-ZYHKQNKNSA-N. The full InChI is InChI=1S/C15H11Br2N3OS/c1-20-12-4-2-3-5-13(12)22-15(20)19-18-8-9-6-10(16)14(21)11(17)7-9/h2-8,21H,1H3/b18-8+,19-15?.
What are the key properties of 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol has a molecular weight of 441.15 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).