azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole

C23H19N3O2S — CID 168913385

IUPACazane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole
SMILESC#Cc1cccc(CC(c2cccc([N+](=O)[O-])c2)c2nc3ccccc3s2)c1.N
InChIInChI=1S/C23H16N2O2S.H3N/c1-2-16-7-5-8-17(13-16)14-20(18-9-6-10-19(15-18)25(26)27)23-24-21-11-3-4-12-22(21)28-23;/h1,3-13,15,20H,14H2;1H3
InChIKeyMTBMPJKEMCUTFR-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.72
Rot. Bonds5

About azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole

azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole (PubChem CID 168913385) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Nameazane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole
PubChem CID168913385
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Nameazane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole
SMILESC#Cc1cccc(CC(c2cccc([N+](=O)[O-])c2)c2nc3ccccc3s2)c1.N
InChIInChI=1S/C23H16N2O2S.H3N/c1-2-16-7-5-8-17(13-16)14-20(18-9-6-10-19(15-18)25(26)27)23-24-21-11-3-4-12-22(21)28-23;/h1,3-13,15,20H,14H2;1H3
InChIKeyMTBMPJKEMCUTFR-UHFFFAOYSA-N
XLogP5.72
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
CID 168913566
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
CID 168913459
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
CID 102496265
1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene
CID 145120147
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
CID 9025714
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole (CID 168913385) is azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole is C#Cc1cccc(CC(c2cccc([N+](=O)[O-])c2)c2nc3ccccc3s2)c1.N.
What is the InChIKey of azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole?
The InChIKey is MTBMPJKEMCUTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S.H3N/c1-2-16-7-5-8-17(13-16)14-20(18-9-6-10-19(15-18)25(26)27)23-24-21-11-3-4-12-22(21)28-23;/h1,3-13,15,20H,14H2;1H3.
What are the key properties of azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole?
azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole has a molecular weight of 401.49 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 168913385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).