2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid

C18H17NO4S — CID 22307126

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O
InChIInChI=1S/C18H17NO4S/c1-3-13(18(20)21)23-14-9-8-11(10-15(14)22-2)17-19-12-6-4-5-7-16(12)24-17/h4-10,13H,3H2,1-2H3,(H,20,21)
InChIKeyQTYVLJLSVFUFIL-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid (PubChem CID 22307126) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
PubChem CID22307126
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O
InChIInChI=1S/C18H17NO4S/c1-3-13(18(20)21)23-14-9-8-11(10-15(14)22-2)17-19-12-6-4-5-7-16(12)24-17/h4-10,13H,3H2,1-2H3,(H,20,21)
InChIKeyQTYVLJLSVFUFIL-UHFFFAOYSA-N
XLogP4.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 90643025
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid (CID 22307126) is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid?
The InChIKey is QTYVLJLSVFUFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-13(18(20)21)23-14-9-8-11(10-15(14)22-2)17-19-12-6-4-5-7-16(12)24-17/h4-10,13H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid?
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid has a molecular weight of 343.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 22307126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).