N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide

C12H12Cl2FN3OS — CID 19933458

IUPACN-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide
SMILESCC(C)(C)C(=O)N(N)c1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C12H12Cl2FN3OS/c1-12(2,3)10(19)18(16)8-6(15)4-5(13)7-9(8)20-11(14)17-7/h4H,16H2,1-3H3
InChIKeyMTQBRARSGISIDA-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.99
Rot. Bonds1

About N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide

N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide (PubChem CID 19933458) has the molecular formula C12H12Cl2FN3OS and a molecular weight of 336.22 g/mol. Its IUPAC name is N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide.

Molecular Properties

Compound NameN-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide
PubChem CID19933458
Molecular FormulaC12H12Cl2FN3OS
Molecular Weight336.22 g/mol
Exact Mass335.01
IUPAC NameN-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide
SMILESCC(C)(C)C(=O)N(N)c1c(F)cc(Cl)c2nc(Cl)sc12
InChIInChI=1S/C12H12Cl2FN3OS/c1-12(2,3)10(19)18(16)8-6(15)4-5(13)7-9(8)20-11(14)17-7/h4H,16H2,1-3H3
InChIKeyMTQBRARSGISIDA-UHFFFAOYSA-N
XLogP3.99
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide?
The IUPAC name of N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide (CID 19933458) is N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide.
What is the SMILES notation for N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide?
The canonical SMILES for N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide is CC(C)(C)C(=O)N(N)c1c(F)cc(Cl)c2nc(Cl)sc12.
What is the InChIKey of N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide?
The InChIKey is MTQBRARSGISIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3OS/c1-12(2,3)10(19)18(16)8-6(15)4-5(13)7-9(8)20-11(14)17-7/h4H,16H2,1-3H3.
What are the key properties of N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide?
N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide has a molecular weight of 336.22 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloro-6-fluoro-1,3-benzothiazol-7-yl)-2,2-dimethylpropanehydrazide is sourced from PubChem (CID 19933458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).