N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide

C13H8ClN3O3S — CID 136904601

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)c1ccc(O)c(O)c1
InChIInChI=1S/C13H8ClN3O3S/c14-7-2-3-8-12(17-21-16-8)11(7)15-13(20)6-1-4-9(18)10(19)5-6/h1-5,18-19H,(H,15,20)
InChIKeyZITKWEOOFRHSCM-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.01
Rot. Bonds2

About N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide (PubChem CID 136904601) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide
PubChem CID136904601
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)c1ccc(O)c(O)c1
InChIInChI=1S/C13H8ClN3O3S/c14-7-2-3-8-12(17-21-16-8)11(7)15-13(20)6-1-4-9(18)10(19)5-6/h1-5,18-19H,(H,15,20)
InChIKeyZITKWEOOFRHSCM-UHFFFAOYSA-N
XLogP3.01
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 6471882
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-fluoro-2-hydroxybenzamide
CID 115299138
6-bromo-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-3-carboxamide
CID 66464939
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617
5-bromo-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-3-carboxamide
CID 65473609
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-fluoropyridine-3-carboxamide
CID 86782684
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-propan-2-yloxybenzamide
CID 3163998
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-hydrazinylpyridine-2-carboxamide
CID 65452778
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
5-bromo-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzamide
CID 65475931
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluoro-5-sulfanylbenzamide
CID 107031240

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide (CID 136904601) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide is O=C(Nc1c(Cl)ccc2nsnc12)c1ccc(O)c(O)c1.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide?
The InChIKey is ZITKWEOOFRHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-7-2-3-8-12(17-21-16-8)11(7)15-13(20)6-1-4-9(18)10(19)5-6/h1-5,18-19H,(H,15,20).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide has a molecular weight of 321.75 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 136904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).