ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole

C32H32N4O3S2 — CID 159392116

IUPACethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1ccc2nc(-c3ccc(N)cc3C)sc2c1.Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3C)sc2c1
InChIInChI=1S/C15H12N2O2S.C15H14N2S.C2H6O/c1-9-3-6-13-14(7-9)20-15(16-13)12-5-4-11(17(18)19)8-10(12)2;1-9-3-6-13-14(7-9)18-15(17-13)12-5-4-11(16)8-10(12)2;1-2-3/h3-8H,1-2H3;3-8H,16H2,1-2H3;3H,2H2,1H3
InChIKeyLMGDLNTYOGQODI-UHFFFAOYSA-N
MW584.77 g/mol
LogP8.65
Rot. Bonds3

About ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole

ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole (PubChem CID 159392116) has the molecular formula C32H32N4O3S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Nameethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
PubChem CID159392116
Molecular FormulaC32H32N4O3S2
Molecular Weight584.77 g/mol
Exact Mass584.19
IUPAC Nameethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1ccc2nc(-c3ccc(N)cc3C)sc2c1.Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3C)sc2c1
InChIInChI=1S/C15H12N2O2S.C15H14N2S.C2H6O/c1-9-3-6-13-14(7-9)20-15(16-13)12-5-4-11(17(18)19)8-10(12)2;1-9-3-6-13-14(7-9)18-15(17-13)12-5-4-11(16)8-10(12)2;1-2-3/h3-8H,1-2H3;3-8H,16H2,1-2H3;3H,2H2,1H3
InChIKeyLMGDLNTYOGQODI-UHFFFAOYSA-N
XLogP8.65
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole (CID 159392116) is ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole is CCO.Cc1ccc2nc(-c3ccc(N)cc3C)sc2c1.Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3C)sc2c1.
What is the InChIKey of ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is LMGDLNTYOGQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S.C15H14N2S.C2H6O/c1-9-3-6-13-14(7-9)20-15(16-13)12-5-4-11(17(18)19)8-10(12)2;1-9-3-6-13-14(7-9)18-15(17-13)12-5-4-11(16)8-10(12)2;1-2-3/h3-8H,1-2H3;3-8H,16H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 584.77 g/mol, XLogP of 8.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 159392116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).