2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline

C15H13FN2O2S — CID 43305621

IUPAC2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C15H13FN2O2S/c1-19-12-6-9(10(17)7-13(12)20-2)15-18-11-5-8(16)3-4-14(11)21-15/h3-7H,17H2,1-2H3
InChIKeyJWGMESBOACYSDN-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.70
Rot. Bonds3

About 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline

2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline (PubChem CID 43305621) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
PubChem CID43305621
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C15H13FN2O2S/c1-19-12-6-9(10(17)7-13(12)20-2)15-18-11-5-8(16)3-4-14(11)21-15/h3-7H,17H2,1-2H3
InChIKeyJWGMESBOACYSDN-UHFFFAOYSA-N
XLogP3.70
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
CID 61364901
2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 82830356
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 134517914
3-(5-methyl-1,3-benzothiazol-2-yl)naphthalen-2-amine
CID 43305013
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148767
2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 79530408
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline (CID 43305621) is 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline is COc1cc(N)c(-c2nc3cc(F)ccc3s2)cc1OC.
What is the InChIKey of 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline?
The InChIKey is JWGMESBOACYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-19-12-6-9(10(17)7-13(12)20-2)15-18-11-5-8(16)3-4-14(11)21-15/h3-7H,17H2,1-2H3.
What are the key properties of 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline?
2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline has a molecular weight of 304.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline is sourced from PubChem (CID 43305621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).