[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate

C10H6F3NO2S — CID 174767325

IUPAC[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
SMILESO=COCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C10H6F3NO2S/c11-10(12,13)6-1-2-8-7(3-6)14-9(17-8)4-16-5-15/h1-3,5H,4H2
InChIKeyQZQMYTHYCBBWGO-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.99
Rot. Bonds3

About [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate

[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate (PubChem CID 174767325) has the molecular formula C10H6F3NO2S and a molecular weight of 261.22 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
PubChem CID174767325
Molecular FormulaC10H6F3NO2S
Molecular Weight261.22 g/mol
Exact Mass261.01
IUPAC Name[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
SMILESO=COCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C10H6F3NO2S/c11-10(12,13)6-1-2-8-7(3-6)14-9(17-8)4-16-5-15/h1-3,5H,4H2
InChIKeyQZQMYTHYCBBWGO-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
CID 79872287
2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
CID 143253207
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
CID 60835722
N-[2-methyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932173
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
CID 86075020
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
N-(5-ethyl-1H-pyrazol-3-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 86899011
2-(2-piperidin-4-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 62215876
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate?
The IUPAC name of [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate (CID 174767325) is [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate.
What is the SMILES notation for [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate?
The canonical SMILES for [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate is O=COCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate?
The InChIKey is QZQMYTHYCBBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2S/c11-10(12,13)6-1-2-8-7(3-6)14-9(17-8)4-16-5-15/h1-3,5H,4H2.
What are the key properties of [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate?
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate has a molecular weight of 261.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate is sourced from PubChem (CID 174767325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).