2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C16H11F3N2O3S — CID 151983054

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OC(F)(F)F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)24-11-3-1-2-9(6-11)7-12(15(22)23)10-4-5-13-14(8-10)21-25-20-13/h1-6,8,12H,7H2,(H,22,23)
InChIKeyUDCCXKGOWBNEFH-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.00
Rot. Bonds5

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 151983054) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID151983054
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OC(F)(F)F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C16H11F3N2O3S/c17-16(18,19)24-11-3-1-2-9(6-11)7-12(15(22)23)10-4-5-13-14(8-10)21-25-20-13/h1-6,8,12H,7H2,(H,22,23)
InChIKeyUDCCXKGOWBNEFH-UHFFFAOYSA-N
XLogP4.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
CID 67668772
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640
3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide
CID 54319285
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953697

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 151983054) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)C(Cc1cccc(OC(F)(F)F)c1)c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is UDCCXKGOWBNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c17-16(18,19)24-11-3-1-2-9(6-11)7-12(15(22)23)10-4-5-13-14(8-10)21-25-20-13/h1-6,8,12H,7H2,(H,22,23).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 368.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 151983054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).