2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C18H14F2N2O3S — CID 89461517

IUPAC2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(F)cc2)sc2c(F)cccc21
InChIInChI=1S/C18H14F2N2O3S/c1-2-13(17(24)25)22-14-5-3-4-12(20)15(14)26-18(22)21-16(23)10-6-8-11(19)9-7-10/h3-9,13H,2H2,1H3,(H,24,25)/b21-18-
InChIKeyGSINCMMJHBELTJ-UZYVYHOESA-N
MW376.38 g/mol
LogP3.76
Rot. Bonds4

About 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461517) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461517
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(F)cc2)sc2c(F)cccc21
InChIInChI=1S/C18H14F2N2O3S/c1-2-13(17(24)25)22-14-5-3-4-12(20)15(14)26-18(22)21-16(23)10-6-8-11(19)9-7-10/h3-9,13H,2H2,1H3,(H,24,25)/b21-18-
InChIKeyGSINCMMJHBELTJ-UZYVYHOESA-N
XLogP3.76
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,5-dichlorobenzoyl)imino-7-fluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461624
2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461681
2-[5,6,7-trifluoro-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461642
2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461513
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
CID 89461943

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461517) is 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(F)cc2)sc2c(F)cccc21.
What is the InChIKey of 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is GSINCMMJHBELTJ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-2-13(17(24)25)22-14-5-3-4-12(20)15(14)26-18(22)21-16(23)10-6-8-11(19)9-7-10/h3-9,13H,2H2,1H3,(H,24,25)/b21-18-.
What are the key properties of 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 376.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).