2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C18H14F2N2O3S — CID 89461534

IUPAC2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2c(F)cccc2F)sc2ccccc21
InChIInChI=1S/C18H14F2N2O3S/c1-2-12(17(24)25)22-13-8-3-4-9-14(13)26-18(22)21-16(23)15-10(19)6-5-7-11(15)20/h3-9,12H,2H2,1H3,(H,24,25)/b21-18-
InChIKeyPDSHMYMFSUPMMZ-UZYVYHOESA-N
MW376.38 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461534) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461534
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2c(F)cccc2F)sc2ccccc21
InChIInChI=1S/C18H14F2N2O3S/c1-2-12(17(24)25)22-13-8-3-4-9-14(13)26-18(22)21-16(23)15-10(19)6-5-7-11(15)20/h3-9,12H,2H2,1H3,(H,24,25)/b21-18-
InChIKeyPDSHMYMFSUPMMZ-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-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
2-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71543046
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461517
2-[2-(3,5-dichlorobenzoyl)imino-7-fluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461624
2-[5,6,7-trifluoro-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461642
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 2104924
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461534) is 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2c(F)cccc2F)sc2ccccc21.
What is the InChIKey of 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is PDSHMYMFSUPMMZ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-2-12(17(24)25)22-13-8-3-4-9-14(13)26-18(22)21-16(23)15-10(19)6-5-7-11(15)20/h3-9,12H,2H2,1H3,(H,24,25)/b21-18-.
What are the key properties of 2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(2,6-difluorobenzoyl)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-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).