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

C13H10FN3S — CID 43383087

IUPAC5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cccc(F)c2)ccc2scnc12
InChIInChI=1S/C13H10FN3S/c14-8-2-1-3-9(6-8)17-10-4-5-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2
InChIKeyXEFPRGYBBVWYHV-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.76
Rot. Bonds2

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

5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43383087) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine
PubChem CID43383087
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(Nc2cccc(F)c2)ccc2scnc12
InChIInChI=1S/C13H10FN3S/c14-8-2-1-3-9(6-8)17-10-4-5-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2
InChIKeyXEFPRGYBBVWYHV-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.76
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

Benzothiazol-5-amine
CID 70749
4-Benzothiazolamine
CID 298490
Benzo(d)thiazole-4,5-diamine
CID 43451390
2-methyl-N-4-pyridinyl-1,3-benzothiazol-5-amine
CID 2237730
N-(benzo[d]thiazol-5-yl)-2-((4-fluorophenyl)thio)acetamide
CID 18585541
N-(benzo[d]thiazol-5-yl)-3-((4-fluorophenyl)thio)propanamide
CID 18585543
4-Nitro-1,3-benzothiazol-5-amine hydrochloride
CID 137965672
2-Fluoro-1,3-benzothiazol-4-amine
CID 118834960
N-Phenyl-5-benzothiazolamine
CID 129788322
Thiazolophenothiazine
CID 129795314
5-Nitro-1,3-benzothiazol-4-amine
CID 162716456
4-Nitrobenzo[d]thiazol-5-amine
CID 43451436

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine (CID 43383087) is 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine is Nc1c(Nc2cccc(F)c2)ccc2scnc12.
What is the InChIKey of 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is XEFPRGYBBVWYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c14-8-2-1-3-9(6-8)17-10-4-5-11-13(12(10)15)16-7-18-11/h1-7,17H,15H2.
What are the key properties of 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine?
5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 259.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-fluorophenyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43383087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).