2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C13H15N3O3S — CID 104931749

IUPAC2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(O)c2O)s1
InChIInChI=1S/C13H15N3O3S/c1-7(2)6-10-15-16-13(20-10)14-12(19)8-4-3-5-9(17)11(8)18/h3-5,7,17-18H,6H2,1-2H3,(H,14,16,19)
InChIKeyGBROOOIMPXNJAF-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.40
Rot. Bonds4

About 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 104931749) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID104931749
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(O)c2O)s1
InChIInChI=1S/C13H15N3O3S/c1-7(2)6-10-15-16-13(20-10)14-12(19)8-4-3-5-9(17)11(8)18/h3-5,7,17-18H,6H2,1-2H3,(H,14,16,19)
InChIKeyGBROOOIMPXNJAF-UHFFFAOYSA-N
XLogP2.40
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.40
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

3-hydroxy-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 103871250
4-fluoro-2-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 103829678
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylsulfonylbenzamide
CID 30732694
2,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-3-carboxamide
CID 24647679
2-amino-6-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 106259550
4-hydrazinyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 106262310
3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51148570
2,3-difluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 102709910
2-(cyclopentylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 56792744
2-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfanylbenzamide
CID 51148567
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 42562478
5-ethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 47114781

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 104931749) is 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)Cc1nnc(NC(=O)c2cccc(O)c2O)s1.
What is the InChIKey of 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GBROOOIMPXNJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7(2)6-10-15-16-13(20-10)14-12(19)8-4-3-5-9(17)11(8)18/h3-5,7,17-18H,6H2,1-2H3,(H,14,16,19).
What are the key properties of 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 293.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 104931749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).