2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate

C11H9F3N2O3S — CID 52908161

IUPAC2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate
SMILESCOc1cccc2sc(NC(=O)OCC(F)(F)F)nc12
InChIInChI=1S/C11H9F3N2O3S/c1-18-6-3-2-4-7-8(6)15-9(20-7)16-10(17)19-5-11(12,13)14/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyVMUQULNANLSGHL-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.42
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate

2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate (PubChem CID 52908161) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate
PubChem CID52908161
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate
SMILESCOc1cccc2sc(NC(=O)OCC(F)(F)F)nc12
InChIInChI=1S/C11H9F3N2O3S/c1-18-6-3-2-4-7-8(6)15-9(20-7)16-10(17)19-5-11(12,13)14/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyVMUQULNANLSGHL-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491929
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
2-(4-acetamidophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 17415551
N-(4-methoxy-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 110461136
(E)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212134
1-amino-N-(4-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119271378

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate (CID 52908161) is 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate is COc1cccc2sc(NC(=O)OCC(F)(F)F)nc12.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is VMUQULNANLSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-18-6-3-2-4-7-8(6)15-9(20-7)16-10(17)19-5-11(12,13)14/h2-4H,5H2,1H3,(H,15,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate?
2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 306.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 52908161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).