6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole

C14H9FN2O2S — CID 155931260

IUPAC6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccc(F)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O2S/c1-8-4-9(6-11(5-8)17(18)19)14-16-12-3-2-10(15)7-13(12)20-14/h2-7H,1H3
InChIKeySBBFCZVMILBIEO-UHFFFAOYSA-N
MW288.30 g/mol
LogP4.32
Rot. Bonds2

About 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole

6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole (PubChem CID 155931260) has the molecular formula C14H9FN2O2S and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole
PubChem CID155931260
Molecular FormulaC14H9FN2O2S
Molecular Weight288.30 g/mol
Exact Mass288.04
IUPAC Name6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccc(F)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O2S/c1-8-4-9(6-11(5-8)17(18)19)14-16-12-3-2-10(15)7-13(12)20-14/h2-7H,1H3
InChIKeySBBFCZVMILBIEO-UHFFFAOYSA-N
XLogP4.32
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
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

6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
2-[4-[5-(3,4-dinitrophenyl)imidazol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
CID 118085020
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
6-fluoro-2-[4-[5-(4-methylphenyl)imidazol-1-yl]phenyl]-1,3-benzothiazole
CID 118081992
6-fluoro-2-(1H-indol-5-yl)-1,3-benzothiazole
CID 142734680
5-fluoro-2-(3-methyl-5-nitrophenyl)pyrimidine
CID 177331778
tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane
CID 67417028

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole (CID 155931260) is 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole is Cc1cc(-c2nc3ccc(F)cc3s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole?
The InChIKey is SBBFCZVMILBIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S/c1-8-4-9(6-11(5-8)17(18)19)14-16-12-3-2-10(15)7-13(12)20-14/h2-7H,1H3.
What are the key properties of 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole?
6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole has a molecular weight of 288.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 155931260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).