3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

C14H7Cl2NO3S — CID 82811178

IUPAC3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2sc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H7Cl2NO3S/c15-9-5-7(14(19)20)6-10(16)12(9)17-13(18)8-3-1-2-4-11(8)21-17/h1-6H,(H,19,20)
InChIKeySUOYCHNHUFJMTD-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.06
Rot. Bonds2

About 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (PubChem CID 82811178) has the molecular formula C14H7Cl2NO3S and a molecular weight of 340.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
PubChem CID82811178
Molecular FormulaC14H7Cl2NO3S
Molecular Weight340.19 g/mol
Exact Mass338.95
IUPAC Name3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(-n2sc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H7Cl2NO3S/c15-9-5-7(14(19)20)6-10(16)12(9)17-13(18)8-3-1-2-4-11(8)21-17/h1-6H,(H,19,20)
InChIKeySUOYCHNHUFJMTD-UHFFFAOYSA-N
XLogP4.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (CID 82811178) is 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is O=C(O)c1cc(Cl)c(-n2sc3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The InChIKey is SUOYCHNHUFJMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO3S/c15-9-5-7(14(19)20)6-10(16)12(9)17-13(18)8-3-1-2-4-11(8)21-17/h1-6H,(H,19,20).
What are the key properties of 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid has a molecular weight of 340.19 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 82811178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).