4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid

C24H21NO3S — CID 172832422

IUPAC4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid
SMILESCCC(COc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO3S/c1-2-16(17-7-9-19(10-8-17)24(26)27)15-28-20-13-11-18(12-14-20)23-25-21-5-3-4-6-22(21)29-23/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyVROBKNLRLRUFCG-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.23
Rot. Bonds7

About 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid

4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid (PubChem CID 172832422) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid
PubChem CID172832422
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid
SMILESCCC(COc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO3S/c1-2-16(17-7-9-19(10-8-17)24(26)27)15-28-20-13-11-18(12-14-20)23-25-21-5-3-4-6-22(21)29-23/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyVROBKNLRLRUFCG-UHFFFAOYSA-N
XLogP6.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid?
The IUPAC name of 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid (CID 172832422) is 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid is CCC(COc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid?
The InChIKey is VROBKNLRLRUFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-2-16(17-7-9-19(10-8-17)24(26)27)15-28-20-13-11-18(12-14-20)23-25-21-5-3-4-6-22(21)29-23/h3-14,16H,2,15H2,1H3,(H,26,27).
What are the key properties of 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid?
4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid has a molecular weight of 403.50 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-yl]benzoic acid is sourced from PubChem (CID 172832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).