4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid

C14H10ClNO4S — CID 59613865

IUPAC4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
SMILESO=C(O)C1c2c(Cl)cccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C14H10ClNO4S/c15-10-7-4-8-11-12(10)13(14(17)18)16(21(11,19)20)9-5-2-1-3-6-9/h1-8,13H,(H,17,18)
InChIKeyZJSWLHZXTJNUMT-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.67
Rot. Bonds2

About 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid

4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid (PubChem CID 59613865) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
PubChem CID59613865
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
SMILESO=C(O)C1c2c(Cl)cccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C14H10ClNO4S/c15-10-7-4-8-11-12(10)13(14(17)18)16(21(11,19)20)9-5-2-1-3-6-9/h1-8,13H,(H,17,18)
InChIKeyZJSWLHZXTJNUMT-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid (CID 59613865) is 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid is O=C(O)C1c2c(Cl)cccc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is ZJSWLHZXTJNUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-10-7-4-8-11-12(10)13(14(17)18)16(21(11,19)20)9-5-2-1-3-6-9/h1-8,13H,(H,17,18).
What are the key properties of 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid?
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 323.76 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 59613865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).