2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole

C13H9FN2O2S — CID 70375535

IUPAC2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(F)cc1C1Nc2ccccc2S1
InChIInChI=1S/C13H9FN2O2S/c14-8-5-6-11(16(17)18)9(7-8)13-15-10-3-1-2-4-12(10)19-13/h1-7,13,15H
InChIKeySXOXLQLOWCVNLF-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.95
Rot. Bonds2

About 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole

2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole (PubChem CID 70375535) has the molecular formula C13H9FN2O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole
PubChem CID70375535
Molecular FormulaC13H9FN2O2S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC Name2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(F)cc1C1Nc2ccccc2S1
InChIInChI=1S/C13H9FN2O2S/c14-8-5-6-11(16(17)18)9(7-8)13-15-10-3-1-2-4-12(10)19-13/h1-7,13,15H
InChIKeySXOXLQLOWCVNLF-UHFFFAOYSA-N
XLogP3.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(5-fluoro-2-nitrophenyl)imidazolidin-2-one
CID 171252708
(2R)-2-(5-fluoro-2-nitrophenyl)pyrrolidine;hydrochloride
CID 171195941
(3aR,4R,9bR)-8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832325
(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 51514225
8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241531
(2S)-2-(5-fluoro-2-nitrophenyl)piperazine
CID 171193759
2-[(1R)-cyclohex-2-en-1-yl]-4-fluoro-1-nitrobenzene
CID 125485528
5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
CID 95305345
(2S)-2-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 34852320
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
CID 51247327
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
CID 42122207

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole (CID 70375535) is 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole is O=[N+]([O-])c1ccc(F)cc1C1Nc2ccccc2S1.
What is the InChIKey of 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole?
The InChIKey is SXOXLQLOWCVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S/c14-8-5-6-11(16(17)18)9(7-8)13-15-10-3-1-2-4-12(10)19-13/h1-7,13,15H.
What are the key properties of 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole?
2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole has a molecular weight of 276.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenyl)-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 70375535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).