methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate

C12H12F3NO4S — CID 164668288

IUPACmethyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(F)(F)F)S(=O)(=O)N2C
InChIInChI=1S/C12H12F3NO4S/c1-16-9-4-3-7(11(17)20-2)5-8(9)10(21(16,18)19)6-12(13,14)15/h3-5,10H,6H2,1-2H3
InChIKeyOSWGBZVXGSXUNP-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.25
Rot. Bonds2

About methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate

methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate (PubChem CID 164668288) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate
PubChem CID164668288
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(F)(F)F)S(=O)(=O)N2C
InChIInChI=1S/C12H12F3NO4S/c1-16-9-4-3-7(11(17)20-2)5-8(9)10(21(16,18)19)6-12(13,14)15/h3-5,10H,6H2,1-2H3
InChIKeyOSWGBZVXGSXUNP-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
CID 178078542
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
1-methyl-3-(3,3,3-trifluoropropyl)-3H-2,1-benzothiazole 2,2-dioxide
CID 164666617
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
CID 67391169
CID 67391169
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172585882

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate (CID 164668288) is methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate is COC(=O)c1ccc2c(c1)C(CC(F)(F)F)S(=O)(=O)N2C.
What is the InChIKey of methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate?
The InChIKey is OSWGBZVXGSXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-16-9-4-3-7(11(17)20-2)5-8(9)10(21(16,18)19)6-12(13,14)15/h3-5,10H,6H2,1-2H3.
What are the key properties of methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate?
methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,2-dioxo-3-(2,2,2-trifluoroethyl)-3H-2,1-benzothiazole-5-carboxylate is sourced from PubChem (CID 164668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).