2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H10N4OS — CID 54287120

IUPAC2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(-c2nc(-c3cscn3)no2)ccc1N
InChIInChI=1S/C12H10N4OS/c1-7-4-8(2-3-9(7)13)12-15-11(16-17-12)10-5-18-6-14-10/h2-6H,13H2,1H3
InChIKeyRUXMMKDSBBTGOA-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.75
Rot. Bonds2

About 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline

2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 54287120) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID54287120
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(-c2nc(-c3cscn3)no2)ccc1N
InChIInChI=1S/C12H10N4OS/c1-7-4-8(2-3-9(7)13)12-15-11(16-17-12)10-5-18-6-14-10/h2-6H,13H2,1H3
InChIKeyRUXMMKDSBBTGOA-UHFFFAOYSA-N
XLogP2.75
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 54287120) is 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(-c2nc(-c3cscn3)no2)ccc1N.
What is the InChIKey of 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RUXMMKDSBBTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-4-8(2-3-9(7)13)12-15-11(16-17-12)10-5-18-6-14-10/h2-6H,13H2,1H3.
What are the key properties of 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 258.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 54287120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).