2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one

C11H7N3O2S — CID 15581154

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one
SMILESCc1nnc(C2=[N+]([O-])c3ccccc3C2=O)s1
InChIInChI=1S/C11H7N3O2S/c1-6-12-13-11(17-6)9-10(15)7-4-2-3-5-8(7)14(9)16/h2-5H,1H3
InChIKeyKREZGLUVORIQLB-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.67
Rot. Bonds1

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one

2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one (PubChem CID 15581154) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one
PubChem CID15581154
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one
SMILESCc1nnc(C2=[N+]([O-])c3ccccc3C2=O)s1
InChIInChI=1S/C11H7N3O2S/c1-6-12-13-11(17-6)9-10(15)7-4-2-3-5-8(7)14(9)16/h2-5H,1H3
InChIKeyKREZGLUVORIQLB-UHFFFAOYSA-N
XLogP1.67
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one (CID 15581154) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one is Cc1nnc(C2=[N+]([O-])c3ccccc3C2=O)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one?
The InChIKey is KREZGLUVORIQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c1-6-12-13-11(17-6)9-10(15)7-4-2-3-5-8(7)14(9)16/h2-5H,1H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one has a molecular weight of 245.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 15581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).