2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine

C14H11FN2S2 — CID 949960

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3ccccc3F)sc2c1
InChIInChI=1S/C14H11FN2S2/c15-11-4-2-1-3-9(11)8-18-14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2
InChIKeyPENSRDUGWLUVKT-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.31
Rot. Bonds3

About 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine

2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 949960) has the molecular formula C14H11FN2S2 and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
PubChem CID949960
Molecular FormulaC14H11FN2S2
Molecular Weight290.39 g/mol
Exact Mass290.03
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3ccccc3F)sc2c1
InChIInChI=1S/C14H11FN2S2/c15-11-4-2-1-3-9(11)8-18-14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2
InChIKeyPENSRDUGWLUVKT-UHFFFAOYSA-N
XLogP4.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439
4-(5-Fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 396813
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
2-Phenyl-benzothiazol-6-ylamine
CID 459117
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
6EL8B8Q1UH
CID 46207982

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine (CID 949960) is 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCc3ccccc3F)sc2c1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is PENSRDUGWLUVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S2/c15-11-4-2-1-3-9(11)8-18-14-17-12-6-5-10(16)7-13(12)19-14/h1-7H,8,16H2.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 290.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 949960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).