5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine

C13H9ClFN3S — CID 43451381

IUPAC5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cccc(Cl)c2F)ccc2scnc12
InChIInChI=1S/C13H9ClFN3S/c14-7-2-1-3-8(11(7)15)18-9-4-5-10-13(12(9)16)17-6-19-10/h1-6,18H,16H2
InChIKeyPHNACVZYPRLPEJ-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.41
Rot. Bonds2

About 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine

5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43451381) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID43451381
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cccc(Cl)c2F)ccc2scnc12
InChIInChI=1S/C13H9ClFN3S/c14-7-2-1-3-8(11(7)15)18-9-4-5-10-13(12(9)16)17-6-19-10/h1-6,18H,16H2
InChIKeyPHNACVZYPRLPEJ-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

5-N-(2-chlorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43383093
5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-4,5-diamine
CID 43451317
5-chloro-1,3-benzothiazol-4-amine
CID 21486281
5-N-(2-bromo-5-methylphenyl)-1,3-benzothiazole-4,5-diamine
CID 82761384
5-N-(4-ethoxyphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451301
2-amino-3-(3-chloro-2-fluoroanilino)benzenesulfonamide
CID 115992346
4-N-(3-chloro-2-fluorophenyl)-1H-pyrazole-4,5-diamine
CID 82234948
3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 55147951
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
CID 79352825
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
CID 65315305
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 63406027
2-amino-6-(3-chloro-2-fluoroanilino)-3-fluorobenzoic acid
CID 83214767

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine (CID 43451381) is 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine is Nc1c(Nc2cccc(Cl)c2F)ccc2scnc12.
What is the InChIKey of 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is PHNACVZYPRLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-7-2-1-3-8(11(7)15)18-9-4-5-10-13(12(9)16)17-6-19-10/h1-6,18H,16H2.
What are the key properties of 5-N-(3-chloro-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(3-chloro-2-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-2-fluorophenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).