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

C18H16NO4S- — CID 22307125

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
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)/p-1
InChIKeyQTYVLJLSVFUFIL-UHFFFAOYSA-M
MW342.40 g/mol
LogP2.88
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate (PubChem CID 22307125) has the molecular formula C18H16NO4S- and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
PubChem CID22307125
Molecular FormulaC18H16NO4S-
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
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)/p-1
InChIKeyQTYVLJLSVFUFIL-UHFFFAOYSA-M
XLogP2.88
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate (CID 22307125) is 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate is CCC(Oc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)[O-].
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate?
The InChIKey is QTYVLJLSVFUFIL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate?
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate has a molecular weight of 342.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate is sourced from PubChem (CID 22307125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).