2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid

C15H11Cl2NO4S — CID 59613778

IUPAC2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CC1c2c(Cl)cc(Cl)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H11Cl2NO4S/c16-9-6-11(17)15-12(8-14(19)20)18(10-4-2-1-3-5-10)23(21,22)13(15)7-9/h1-7,12H,8H2,(H,19,20)
InChIKeyNKOKETQMJQZZDX-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.72
Rot. Bonds3

About 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid

2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid (PubChem CID 59613778) has the molecular formula C15H11Cl2NO4S and a molecular weight of 372.23 g/mol. Its IUPAC name is 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
PubChem CID59613778
Molecular FormulaC15H11Cl2NO4S
Molecular Weight372.23 g/mol
Exact Mass370.98
IUPAC Name2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CC1c2c(Cl)cc(Cl)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H11Cl2NO4S/c16-9-6-11(17)15-12(8-14(19)20)18(10-4-2-1-3-5-10)23(21,22)13(15)7-9/h1-7,12H,8H2,(H,19,20)
InChIKeyNKOKETQMJQZZDX-UHFFFAOYSA-N
XLogP3.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613925
2-[2-(4-chlorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613842
2-[2-(4-methylphenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613983
methyl 2-(4-chloro-5-methoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetate
CID 59613918
2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613929
2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011294
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
CID 59613865
2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide
CID 25113849
2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 140557857
2-[1,1-dioxo-2-phenyl-5-(trifluoromethoxy)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 140557854
6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
CID 67811506
2-(4,6-dichloro-2-oxo-1,3-dihydroindol-3-yl)acetic acid
CID 23354420

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid (CID 59613778) is 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid is O=C(O)CC1c2c(Cl)cc(Cl)cc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The InChIKey is NKOKETQMJQZZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO4S/c16-9-6-11(17)15-12(8-14(19)20)18(10-4-2-1-3-5-10)23(21,22)13(15)7-9/h1-7,12H,8H2,(H,19,20).
What are the key properties of 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid has a molecular weight of 372.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 59613778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).