2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

C19H13F5N2O3S — CID 71508340

IUPAC2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21
InChIInChI=1S/C19H13F5N2O3S/c1-2-13(17(28)29)26-14-7-11(20)12(21)8-15(14)30-18(26)25-16(27)9-4-3-5-10(6-9)19(22,23)24/h3-8,13H,2H2,1H3,(H,28,29)/b25-18-
InChIKeyPMAMDXBXQJIVJC-BWAHOGKJSA-N
MW444.38 g/mol
LogP4.78
Rot. Bonds4

About 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71508340) has the molecular formula C19H13F5N2O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID71508340
Molecular FormulaC19H13F5N2O3S
Molecular Weight444.38 g/mol
Exact Mass444.06
IUPAC Name2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21
InChIInChI=1S/C19H13F5N2O3S/c1-2-13(17(28)29)26-14-7-11(20)12(21)8-15(14)30-18(26)25-16(27)9-4-3-5-10(6-9)19(22,23)24/h3-8,13H,2H2,1H3,(H,28,29)/b25-18-
InChIKeyPMAMDXBXQJIVJC-BWAHOGKJSA-N
XLogP4.78
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (CID 71508340) is 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21.
What is the InChIKey of 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is PMAMDXBXQJIVJC-BWAHOGKJSA-N. The full InChI is InChI=1S/C19H13F5N2O3S/c1-2-13(17(28)29)26-14-7-11(20)12(21)8-15(14)30-18(26)25-16(27)9-4-3-5-10(6-9)19(22,23)24/h3-8,13H,2H2,1H3,(H,28,29)/b25-18-.
What are the key properties of 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 444.38 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71508340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).