2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine

C15H14N2O2S2 — CID 61367237

IUPAC2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCc1ccc(CS(=O)(=O)c2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-10-2-4-11(5-3-10)9-21(18,19)15-17-13-7-6-12(16)8-14(13)20-15/h2-8H,9,16H2,1H3
InChIKeyUFMJCMRTMBDKBE-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.16
Rot. Bonds3

About 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine

2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine (PubChem CID 61367237) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
PubChem CID61367237
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCc1ccc(CS(=O)(=O)c2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-10-2-4-11(5-3-10)9-21(18,19)15-17-13-7-6-12(16)8-14(13)20-15/h2-8H,9,16H2,1H3
InChIKeyUFMJCMRTMBDKBE-UHFFFAOYSA-N
XLogP3.16
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.16
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-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 61369330
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
3-[(4-methylphenyl)methylsulfonyl]-1,2,4-thiadiazol-5-amine
CID 16637461
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine (CID 61367237) is 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine is Cc1ccc(CS(=O)(=O)c2nc3ccc(N)cc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine?
The InChIKey is UFMJCMRTMBDKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-10-2-4-11(5-3-10)9-21(18,19)15-17-13-7-6-12(16)8-14(13)20-15/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine?
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine has a molecular weight of 318.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61367237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).