5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

C14H8INO3S — CID 81435547

IUPAC5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(I)ccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C14H8INO3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,(H,18,19)
InChIKeyMQAXTCUKOHLLSY-UHFFFAOYSA-N
MW397.19 g/mol
LogP3.36
Rot. Bonds2

About 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (PubChem CID 81435547) has the molecular formula C14H8INO3S and a molecular weight of 397.19 g/mol. Its IUPAC name is 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
PubChem CID81435547
Molecular FormulaC14H8INO3S
Molecular Weight397.19 g/mol
Exact Mass396.93
IUPAC Name5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(I)ccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C14H8INO3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,(H,18,19)
InChIKeyMQAXTCUKOHLLSY-UHFFFAOYSA-N
XLogP3.36
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (CID 81435547) is 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is O=C(O)c1cc(I)ccc1-n1sc2ccccc2c1=O.
What is the InChIKey of 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The InChIKey is MQAXTCUKOHLLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,(H,18,19).
What are the key properties of 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid has a molecular weight of 397.19 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 81435547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).