1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone

C15H11ClN2OS — CID 116552292

IUPAC1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
SMILESNc1cc(C(=O)Cc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-10-6-5-9(7-11(10)17)13(19)8-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8,17H2
InChIKeyQGYOXKWSUVROGF-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone

1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone (PubChem CID 116552292) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
PubChem CID116552292
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
SMILESNc1cc(C(=O)Cc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-10-6-5-9(7-11(10)17)13(19)8-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8,17H2
InChIKeyQGYOXKWSUVROGF-UHFFFAOYSA-N
XLogP3.96
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63213569
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 62276693
2-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 43118449
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
1-[5-(aminomethyl)furan-2-yl]-2-(1,3-benzothiazol-2-yl)ethanone
CID 116590110
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone (CID 116552292) is 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone is Nc1cc(C(=O)Cc2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
The InChIKey is QGYOXKWSUVROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-10-6-5-9(7-11(10)17)13(19)8-15-18-12-3-1-2-4-14(12)20-15/h1-7H,8,17H2.
What are the key properties of 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone?
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone has a molecular weight of 302.79 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 116552292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).