N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide

C15H12BrN3O3S2 — CID 43953368

IUPACN'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
SMILESCS(=O)(=O)c1cccc(C(=O)NNc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C15H12BrN3O3S2/c1-24(21,22)10-5-2-4-9(8-10)14(20)18-19-15-17-13-11(16)6-3-7-12(13)23-15/h2-8H,1H3,(H,17,19)(H,18,20)
InChIKeyQJKUEJQQLONUMW-UHFFFAOYSA-N
MW426.32 g/mol
LogP3.22
Rot. Bonds4

About N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide

N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide (PubChem CID 43953368) has the molecular formula C15H12BrN3O3S2 and a molecular weight of 426.32 g/mol. Its IUPAC name is N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
PubChem CID43953368
Molecular FormulaC15H12BrN3O3S2
Molecular Weight426.32 g/mol
Exact Mass424.95
IUPAC NameN'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
SMILESCS(=O)(=O)c1cccc(C(=O)NNc2nc3c(Br)cccc3s2)c1
InChIInChI=1S/C15H12BrN3O3S2/c1-24(21,22)10-5-2-4-9(8-10)14(20)18-19-15-17-13-11(16)6-3-7-12(13)23-15/h2-8H,1H3,(H,17,19)(H,18,20)
InChIKeyQJKUEJQQLONUMW-UHFFFAOYSA-N
XLogP3.22
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
CID 7599897
N'-(4-ethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
CID 7599932
N'-(4-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 7599822
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 7267144
3-methoxy-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105536
N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 43953357
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N'-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzohydrazide
CID 7599849
3-fluoro-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105535
N'-(4-ethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzohydrazide
CID 7599930

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide?
The IUPAC name of N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide (CID 43953368) is N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide is CS(=O)(=O)c1cccc(C(=O)NNc2nc3c(Br)cccc3s2)c1.
What is the InChIKey of N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide?
The InChIKey is QJKUEJQQLONUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S2/c1-24(21,22)10-5-2-4-9(8-10)14(20)18-19-15-17-13-11(16)6-3-7-12(13)23-15/h2-8H,1H3,(H,17,19)(H,18,20).
What are the key properties of N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide?
N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide has a molecular weight of 426.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide is sourced from PubChem (CID 43953368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).