[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid

C9H5F3N2O2S — CID 138505851

IUPAC[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nc(C(F)(F)F)sc2c1
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)7-14-5-2-1-4(13-8(15)16)3-6(5)17-7/h1-3,13H,(H,15,16)
InChIKeyWHRMKDNOZISFFI-UHFFFAOYSA-N
MW262.21 g/mol
LogP3.40
Rot. Bonds1

About [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid

[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid (PubChem CID 138505851) has the molecular formula C9H5F3N2O2S and a molecular weight of 262.21 g/mol. Its IUPAC name is [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
PubChem CID138505851
Molecular FormulaC9H5F3N2O2S
Molecular Weight262.21 g/mol
Exact Mass262.00
IUPAC Name[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nc(C(F)(F)F)sc2c1
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)7-14-5-2-1-4(13-8(15)16)3-6(5)17-7/h1-3,13H,(H,15,16)
InChIKeyWHRMKDNOZISFFI-UHFFFAOYSA-N
XLogP3.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3,3,3-trifluoro-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 79796818
2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
(2S)-2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)propanamide
CID 119317979
N-(2-ethyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide
CID 30152626
1-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]ethanone
CID 84704981
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985
2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 43091108
2-chloro-6-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2086523

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid?
The IUPAC name of [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid (CID 138505851) is [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid.
What is the SMILES notation for [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid?
The canonical SMILES for [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid is O=C(O)Nc1ccc2nc(C(F)(F)F)sc2c1.
What is the InChIKey of [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid?
The InChIKey is WHRMKDNOZISFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2S/c10-9(11,12)7-14-5-2-1-4(13-8(15)16)3-6(5)17-7/h1-3,13H,(H,15,16).
What are the key properties of [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid?
[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid has a molecular weight of 262.21 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-1,3-benzothiazol-6-yl]carbamic acid is sourced from PubChem (CID 138505851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).