3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline

C11H12N2O2S2 — CID 62474009

IUPAC3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
SMILESCS(=O)(=O)Cc1nc(-c2cccc(N)c2)cs1
InChIInChI=1S/C11H12N2O2S2/c1-17(14,15)7-11-13-10(6-16-11)8-3-2-4-9(12)5-8/h2-6H,7,12H2,1H3
InChIKeyBECCQHFLDXAZQS-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.94
Rot. Bonds3

About 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline

3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline (PubChem CID 62474009) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
PubChem CID62474009
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
SMILESCS(=O)(=O)Cc1nc(-c2cccc(N)c2)cs1
InChIInChI=1S/C11H12N2O2S2/c1-17(14,15)7-11-13-10(6-16-11)8-3-2-4-9(12)5-8/h2-6H,7,12H2,1H3
InChIKeyBECCQHFLDXAZQS-UHFFFAOYSA-N
XLogP1.94
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1-(azepan-1-yl)ethanone
CID 94761011
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
4-(3-aminophenyl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 46398312
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910
3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
CID 94760676
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
CID 175209134

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline (CID 62474009) is 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline is CS(=O)(=O)Cc1nc(-c2cccc(N)c2)cs1.
What is the InChIKey of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline?
The InChIKey is BECCQHFLDXAZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-17(14,15)7-11-13-10(6-16-11)8-3-2-4-9(12)5-8/h2-6H,7,12H2,1H3.
What are the key properties of 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline?
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline has a molecular weight of 268.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 62474009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).