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

C15H11BrFN3O3S2 — CID 43953357

IUPACN'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)NNc1nc2c(Br)cccc2s1
InChIInChI=1S/C15H11BrFN3O3S2/c16-11-2-1-3-12-14(11)18-15(24-12)20-19-13(21)8-25(22,23)10-6-4-9(17)5-7-10/h1-7H,8H2,(H,18,20)(H,19,21)
InChIKeyPZEVGNBKTOXEIJ-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.11
Rot. Bonds5

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

N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide (PubChem CID 43953357) has the molecular formula C15H11BrFN3O3S2 and a molecular weight of 444.31 g/mol. Its IUPAC name is N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
PubChem CID43953357
Molecular FormulaC15H11BrFN3O3S2
Molecular Weight444.31 g/mol
Exact Mass442.94
IUPAC NameN'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)NNc1nc2c(Br)cccc2s1
InChIInChI=1S/C15H11BrFN3O3S2/c16-11-2-1-3-12-14(11)18-15(24-12)20-19-13(21)8-25(22,23)10-6-4-9(17)5-7-10/h1-7H,8H2,(H,18,20)(H,19,21)
InChIKeyPZEVGNBKTOXEIJ-UHFFFAOYSA-N
XLogP3.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.11
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'-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600527
2-(benzenesulfonyl)-N'-(4-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7599941
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544666
N'-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600565
2-(4-chlorophenyl)sulfonyl-N'-(4,6-difluoro-1,3-benzothiazol-2-yl)acetohydrazide
CID 43953398
N'-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 7599888
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600108
N'-(4-bromo-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzohydrazide
CID 43953368
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
CID 43989383
N'-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetohydrazide
CID 7600433
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The IUPAC name of N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide (CID 43953357) is N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide.
What is the SMILES notation for N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The canonical SMILES for N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide is O=C(CS(=O)(=O)c1ccc(F)cc1)NNc1nc2c(Br)cccc2s1.
What is the InChIKey of N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The InChIKey is PZEVGNBKTOXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O3S2/c16-11-2-1-3-12-14(11)18-15(24-12)20-19-13(21)8-25(22,23)10-6-4-9(17)5-7-10/h1-7H,8H2,(H,18,20)(H,19,21).
What are the key properties of N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide has a molecular weight of 444.31 g/mol, XLogP of 3.11, 5 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)-2-(4-fluorophenyl)sulfonylacetohydrazide is sourced from PubChem (CID 43953357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).