[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid

C16H15FN2O2S — CID 155940306

IUPAC[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid
SMILESCc1nc2cc(-c3cc(CN)ccc3F)ccc2s1.O=CO
InChIInChI=1S/C15H13FN2S.CH2O2/c1-9-18-14-7-11(3-5-15(14)19-9)12-6-10(8-17)2-4-13(12)16;2-1-3/h2-7H,8,17H2,1H3;1H,(H,2,3)
InChIKeyKYYUEKBELZSUOP-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.57
Rot. Bonds2

About [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid

[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid (PubChem CID 155940306) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid.

Molecular Properties

Compound Name[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid
PubChem CID155940306
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid
SMILESCc1nc2cc(-c3cc(CN)ccc3F)ccc2s1.O=CO
InChIInChI=1S/C15H13FN2S.CH2O2/c1-9-18-14-7-11(3-5-15(14)19-9)12-6-10(8-17)2-4-13(12)16;2-1-3/h2-7H,8,17H2,1H3;1H,(H,2,3)
InChIKeyKYYUEKBELZSUOP-UHFFFAOYSA-N
XLogP3.57
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluorobicyclo[3.1.0]hexa-1,3,5-triene;formic acid
CID 174478475
(4-fluoro-3-naphthalen-2-ylphenyl)methanamine
CID 54912183
2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)phenol
CID 155918906
4-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 155495503
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid
CID 155912394
5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
CID 84780174
[4-fluoro-3-(4-methoxy-3-methylphenyl)phenyl]methanamine
CID 54910100
[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methanamine
CID 116993973
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373
2-methyl-3-(2-methyl-1,3-benzothiazol-5-yl)propan-1-amine
CID 83889724
6-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-2,4-diamine
CID 155910091

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid?
The IUPAC name of [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid (CID 155940306) is [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid.
What is the SMILES notation for [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid?
The canonical SMILES for [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid is Cc1nc2cc(-c3cc(CN)ccc3F)ccc2s1.O=CO.
What is the InChIKey of [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid?
The InChIKey is KYYUEKBELZSUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S.CH2O2/c1-9-18-14-7-11(3-5-15(14)19-9)12-6-10(8-17)2-4-13(12)16;2-1-3/h2-7H,8,17H2,1H3;1H,(H,2,3).
What are the key properties of [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid?
[4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid has a molecular weight of 318.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]methanamine;formic acid is sourced from PubChem (CID 155940306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).