4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline

C14H11FN2OS — CID 114417456

IUPAC4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2nc3ccccc3s2)c(F)cc1N
InChIInChI=1S/C14H11FN2OS/c1-8-6-12(9(15)7-10(8)16)18-14-17-11-4-2-3-5-13(11)19-14/h2-7H,16H2,1H3
InChIKeyBLMLPVKKLKIZJR-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.12
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline

4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline (PubChem CID 114417456) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
PubChem CID114417456
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2nc3ccccc3s2)c(F)cc1N
InChIInChI=1S/C14H11FN2OS/c1-8-6-12(9(15)7-10(8)16)18-14-17-11-4-2-3-5-13(11)19-14/h2-7H,16H2,1H3
InChIKeyBLMLPVKKLKIZJR-UHFFFAOYSA-N
XLogP4.12
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline
CID 114417467
2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
CID 107501103
5-fluoro-2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)oxy]aniline
CID 114417666
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-(1,3-benzothiazol-2-yloxy)-3-bromoaniline
CID 81499967
5-fluoro-2-methyl-4-pyridin-4-yloxyaniline
CID 114417665
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
CID 154645800

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline (CID 114417456) is 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline is Cc1cc(Oc2nc3ccccc3s2)c(F)cc1N.
What is the InChIKey of 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline?
The InChIKey is BLMLPVKKLKIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c1-8-6-12(9(15)7-10(8)16)18-14-17-11-4-2-3-5-13(11)19-14/h2-7H,16H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline?
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline has a molecular weight of 274.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline is sourced from PubChem (CID 114417456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).