5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine

C13H9ClFN3S — CID 43451375

IUPAC5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ccc2scnc12
InChIInChI=1S/C13H9ClFN3S/c14-8-5-7(1-2-9(8)15)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6,18H,16H2
InChIKeyOZGHKHCOIFSLJT-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.41
Rot. Bonds2

About 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine

5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43451375) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID43451375
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ccc2scnc12
InChIInChI=1S/C13H9ClFN3S/c14-8-5-7(1-2-9(8)15)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6,18H,16H2
InChIKeyOZGHKHCOIFSLJT-UHFFFAOYSA-N
XLogP4.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzo(d)thiazole-4,5-diamine
CID 43451390
N-Phenyl-5-benzothiazolamine
CID 129788322
3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 19439361
5-N-(4-bromo-2-chlorophenyl)-6-N-cyclopropylsulfanyl-4-fluoro-1,3-benzothiazole-5,6-diamine
CID 130438746
N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine
CID 141064030
N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine
CID 175417354
N-phenyl-1,3-benzothiazol-4-amine
CID 123586125
4-(p-Aminobenzenesulfonylamino)-6-chloro-benzothiazole
CID 129796708
5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383087
5-N-(4-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383092
5-N-(2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383094
5-N-(2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450533

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine (CID 43451375) is 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine is Nc1c(Nc2ccc(F)c(Cl)c2)ccc2scnc12.
What is the InChIKey of 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is OZGHKHCOIFSLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-8-5-7(1-2-9(8)15)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6,18H,16H2.
What are the key properties of 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 293.75 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).