2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone

C21H15N3O3S — CID 110830164

IUPAC2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CNc1cccc(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O3S/c25-19(14-8-10-17(11-9-14)24(26)27)13-22-16-5-3-4-15(12-16)21-23-18-6-1-2-7-20(18)28-21/h1-12,22H,13H2
InChIKeyZKIKXGSRXHLVNL-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone (PubChem CID 110830164) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
PubChem CID110830164
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CNc1cccc(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O3S/c25-19(14-8-10-17(11-9-14)24(26)27)13-22-16-5-3-4-15(12-16)21-23-18-6-1-2-7-20(18)28-21/h1-12,22H,13H2
InChIKeyZKIKXGSRXHLVNL-UHFFFAOYSA-N
XLogP5.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
CID 159116442
2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
CID 110824996
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
CID 134814587
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone (CID 110830164) is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone is O=C(CNc1cccc(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The InChIKey is ZKIKXGSRXHLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-19(14-8-10-17(11-9-14)24(26)27)13-22-16-5-3-4-15(12-16)21-23-18-6-1-2-7-20(18)28-21/h1-12,22H,13H2.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone has a molecular weight of 389.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110830164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).