3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid

C13H12F2N2O5S — CID 146136041

IUPAC3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1nc2c(OC(F)F)cccc2s1
InChIInChI=1S/C13H12F2N2O5S/c1-13(21-2,10(19)20)9(18)17-12-16-8-6(22-11(14)15)4-3-5-7(8)23-12/h3-5,11H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyIJGPLPPSDZOZNC-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.33
Rot. Bonds6

About 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid

3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 146136041) has the molecular formula C13H12F2N2O5S and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID146136041
Molecular FormulaC13H12F2N2O5S
Molecular Weight346.31 g/mol
Exact Mass346.04
IUPAC Name3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1nc2c(OC(F)F)cccc2s1
InChIInChI=1S/C13H12F2N2O5S/c1-13(21-2,10(19)20)9(18)17-12-16-8-6(22-11(14)15)4-3-5-7(8)23-12/h3-5,11H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyIJGPLPPSDZOZNC-UHFFFAOYSA-N
XLogP2.33
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid 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

4-(difluoromethoxy)-3-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 31892120
3-cyclopropyl-N-[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 167931221
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
2-ethoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 134714245
4-(difluoromethoxy)-2-(trifluoromethoxy)-1,3-benzothiazole
CID 118807347
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate
CID 52908161
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
4-(difluoromethoxy)-2-(difluoromethyl)-1,3-benzothiazole
CID 118817486
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
2,2-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 59232817
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid (CID 146136041) is 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)Nc1nc2c(OC(F)F)cccc2s1.
What is the InChIKey of 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IJGPLPPSDZOZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O5S/c1-13(21-2,10(19)20)9(18)17-12-16-8-6(22-11(14)15)4-3-5-7(8)23-12/h3-5,11H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid?
3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 346.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-1,3-benzothiazol-2-yl]amino]-2-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 146136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).