3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid

C18H17NO3S — CID 164627265

IUPAC3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-9,13H,10-11H2,1H3,(H,20,21)
InChIKeyZQVFOKXWXIXJSC-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.11
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid

3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid (PubChem CID 164627265) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid
PubChem CID164627265
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-9,13H,10-11H2,1H3,(H,20,21)
InChIKeyZQVFOKXWXIXJSC-UHFFFAOYSA-N
XLogP4.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid (CID 164627265) is 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid is COc1ccc(CC(CC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is ZQVFOKXWXIXJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-9,13H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid?
3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 327.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 164627265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).