2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one

C14H12N2OS — CID 81435543

IUPAC2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1N
InChIInChI=1S/C14H12N2OS/c1-9-6-7-10(8-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,15H2,1H3
InChIKeyUVPJBNYLNWMMNL-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.94
Rot. Bonds1

About 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one

2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one (PubChem CID 81435543) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one
PubChem CID81435543
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccccc3c2=O)cc1N
InChIInChI=1S/C14H12N2OS/c1-9-6-7-10(8-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,15H2,1H3
InChIKeyUVPJBNYLNWMMNL-UHFFFAOYSA-N
XLogP2.94
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one (CID 81435543) is 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one is Cc1ccc(-n2sc3ccccc3c2=O)cc1N.
What is the InChIKey of 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is UVPJBNYLNWMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-6-7-10(8-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,15H2,1H3.
What are the key properties of 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one?
2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 256.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 81435543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).