4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid

C12H7NO3S2 — CID 66436273

IUPAC4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2snc3ccccc23)cs1
InChIInChI=1S/C12H7NO3S2/c14-11(15)10-5-7(6-17-10)16-12-8-3-1-2-4-9(8)13-18-12/h1-6H,(H,14,15)
InChIKeyHVHUTSLMLGEPSH-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.85
Rot. Bonds3

About 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid

4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid (PubChem CID 66436273) has the molecular formula C12H7NO3S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid
PubChem CID66436273
Molecular FormulaC12H7NO3S2
Molecular Weight277.33 g/mol
Exact Mass276.99
IUPAC Name4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2snc3ccccc23)cs1
InChIInChI=1S/C12H7NO3S2/c14-11(15)10-5-7(6-17-10)16-12-8-3-1-2-4-9(8)13-18-12/h1-6H,(H,14,15)
InChIKeyHVHUTSLMLGEPSH-UHFFFAOYSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid (CID 66436273) is 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2snc3ccccc23)cs1.
What is the InChIKey of 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid?
The InChIKey is HVHUTSLMLGEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S2/c14-11(15)10-5-7(6-17-10)16-12-8-3-1-2-4-9(8)13-18-12/h1-6H,(H,14,15).
What are the key properties of 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid?
4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 66436273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).