4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline

C12H14N2O2S2 — CID 134455817

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline
SMILESCc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)sc1C
InChIInChI=1S/C12H14N2O2S2/c1-7-8(2)17-12(14-7)9-4-5-10(13)11(6-9)18(3,15)16/h4-6H,13H2,1-3H3
InChIKeyOXCWWYNMFSTYEH-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.41
Rot. Bonds2

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline

4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline (PubChem CID 134455817) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline
PubChem CID134455817
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline
SMILESCc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)sc1C
InChIInChI=1S/C12H14N2O2S2/c1-7-8(2)17-12(14-7)9-4-5-10(13)11(6-9)18(3,15)16/h4-6H,13H2,1-3H3
InChIKeyOXCWWYNMFSTYEH-UHFFFAOYSA-N
XLogP2.41
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline (CID 134455817) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline is Cc1nc(-c2ccc(N)c(S(C)(=O)=O)c2)sc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline?
The InChIKey is OXCWWYNMFSTYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-7-8(2)17-12(14-7)9-4-5-10(13)11(6-9)18(3,15)16/h4-6H,13H2,1-3H3.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline has a molecular weight of 282.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 134455817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).