N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine

C21H15FN2O2S — CID 175735497

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine
SMILESFc1c(Nc2nsc3ccccc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15FN2O2S/c22-20-14(13-8-9-17-18(12-13)26-11-10-25-17)5-3-6-16(20)23-21-15-4-1-2-7-19(15)27-24-21/h1-9,12H,10-11H2,(H,23,24)
InChIKeyIRCXEWKNUZGFLQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.62
Rot. Bonds3

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine (PubChem CID 175735497) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine
PubChem CID175735497
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine
SMILESFc1c(Nc2nsc3ccccc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15FN2O2S/c22-20-14(13-8-9-17-18(12-13)26-11-10-25-17)5-3-6-16(20)23-21-15-4-1-2-7-19(15)27-24-21/h1-9,12H,10-11H2,(H,23,24)
InChIKeyIRCXEWKNUZGFLQ-UHFFFAOYSA-N
XLogP5.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-[1,2]thiazolo[4,5-b]pyridin-3-amine
CID 175734090
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-methylbutanoic acid
CID 164621229
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
CID 175734095
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
CID 146339389
6-(2-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 138488049
[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
CID 175766469
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
CID 58658862
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyrazin-5-yl]ethenyl]pyrrolidin-2-one
CID 175232226

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine (CID 175735497) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine is Fc1c(Nc2nsc3ccccc23)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine?
The InChIKey is IRCXEWKNUZGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c22-20-14(13-8-9-17-18(12-13)26-11-10-25-17)5-3-6-16(20)23-21-15-4-1-2-7-19(15)27-24-21/h1-9,12H,10-11H2,(H,23,24).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine has a molecular weight of 378.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 175735497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).