1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate

C11H8ClF3N2O3S — CID 118029905

IUPAC1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(Cl)OC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C11H8ClF3N2O3S/c1-5(12)19-10(18)17-9-16-7-3-2-6(4-8(7)21-9)20-11(13,14)15/h2-5H,1H3,(H,16,17,18)
InChIKeyVVJBQQIRCKLEID-UHFFFAOYSA-N
MW340.71 g/mol
LogP4.33
Rot. Bonds3

About 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate

1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 118029905) has the molecular formula C11H8ClF3N2O3S and a molecular weight of 340.71 g/mol. Its IUPAC name is 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Name1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
PubChem CID118029905
Molecular FormulaC11H8ClF3N2O3S
Molecular Weight340.71 g/mol
Exact Mass339.99
IUPAC Name1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(Cl)OC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C11H8ClF3N2O3S/c1-5(12)19-10(18)17-9-16-7-3-2-6(4-8(7)21-9)20-11(13,14)15/h2-5H,1H3,(H,16,17,18)
InChIKeyVVJBQQIRCKLEID-UHFFFAOYSA-N
XLogP4.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate (CID 118029905) is 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate is CC(Cl)OC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is VVJBQQIRCKLEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O3S/c1-5(12)19-10(18)17-9-16-7-3-2-6(4-8(7)21-9)20-11(13,14)15/h2-5H,1H3,(H,16,17,18).
What are the key properties of 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 340.71 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 118029905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).