2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid

C13H9NO3S2 — CID 82190423

IUPAC2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2sc(-c3cccs3)nc12
InChIInChI=1S/C13H9NO3S2/c15-11(16)7-17-8-3-1-4-9-12(8)14-13(19-9)10-5-2-6-18-10/h1-6H,7H2,(H,15,16)
InChIKeyCQCUFRKGHAYBCU-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds4

About 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid

2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid (PubChem CID 82190423) has the molecular formula C13H9NO3S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid
PubChem CID82190423
Molecular FormulaC13H9NO3S2
Molecular Weight291.35 g/mol
Exact Mass291.00
IUPAC Name2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2sc(-c3cccs3)nc12
InChIInChI=1S/C13H9NO3S2/c15-11(16)7-17-8-3-1-4-9-12(8)14-13(19-9)10-5-2-6-18-10/h1-6H,7H2,(H,15,16)
InChIKeyCQCUFRKGHAYBCU-UHFFFAOYSA-N
XLogP3.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dichloro-4-thiophen-2-ylphenoxy)acetic acid
CID 70446965
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
2-thiophen-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276873
N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615772
3-(carboxymethoxy)-6-thiophen-2-yl-1-benzothiophene-2-carboxylic acid
CID 23646655
3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid
CID 82190277
1-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol
CID 82190338
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]ethanol
CID 82190371
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
CID 82190331
[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
CID 10497893

Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid (CID 82190423) is 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid is O=C(O)COc1cccc2sc(-c3cccs3)nc12.
What is the InChIKey of 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid?
The InChIKey is CQCUFRKGHAYBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S2/c15-11(16)7-17-8-3-1-4-9-12(8)14-13(19-9)10-5-2-6-18-10/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid?
2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid is sourced from PubChem (CID 82190423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).