3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid

C24H19NO3S — CID 58470165

IUPAC3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C24H19NO3S/c26-20(11-9-16-5-4-8-19(13-16)24(27)28)15-23-25-21-14-18(10-12-22(21)29-23)17-6-2-1-3-7-17/h1-8,10,12-14H,9,11,15H2,(H,27,28)
InChIKeyFAZAMNLOEXALBI-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.41
Rot. Bonds7

About 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid

3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid (PubChem CID 58470165) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid.

Molecular Properties

Compound Name3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
PubChem CID58470165
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C24H19NO3S/c26-20(11-9-16-5-4-8-19(13-16)24(27)28)15-23-25-21-14-18(10-12-22(21)29-23)17-6-2-1-3-7-17/h1-8,10,12-14H,9,11,15H2,(H,27,28)
InChIKeyFAZAMNLOEXALBI-UHFFFAOYSA-N
XLogP5.41
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
CID 58470470
3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
CID 58470414
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
CID 19772402
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470123
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid?
The IUPAC name of 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid (CID 58470165) is 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid.
What is the SMILES notation for 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid?
The canonical SMILES for 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid is O=C(CCc1cccc(C(=O)O)c1)Cc1nc2cc(-c3ccccc3)ccc2s1.
What is the InChIKey of 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid?
The InChIKey is FAZAMNLOEXALBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c26-20(11-9-16-5-4-8-19(13-16)24(27)28)15-23-25-21-14-18(10-12-22(21)29-23)17-6-2-1-3-7-17/h1-8,10,12-14H,9,11,15H2,(H,27,28).
What are the key properties of 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid?
3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid is sourced from PubChem (CID 58470165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).