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

C30H28N4O3S2 — CID 158037665

IUPAC4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1cc(N)ccc1-c1nc2ccccc2s1.Cc1cc([N+](=O)[O-])ccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-8-10(16(17)18)6-7-11(9)14-15-12-4-2-3-5-13(12)19-14;1-9-8-10(15)6-7-11(9)14-16-12-4-2-3-5-13(12)17-14;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3
InChIKeyFHYOBEGKYJZWCO-UHFFFAOYSA-N
MW556.71 g/mol
LogP8.03
Rot. Bonds3

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

4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole (PubChem CID 158037665) has the molecular formula C30H28N4O3S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
PubChem CID158037665
Molecular FormulaC30H28N4O3S2
Molecular Weight556.71 g/mol
Exact Mass556.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1cc(N)ccc1-c1nc2ccccc2s1.Cc1cc([N+](=O)[O-])ccc1-c1nc2ccccc2s1
InChIInChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-8-10(16(17)18)6-7-11(9)14-15-12-4-2-3-5-13(12)19-14;1-9-8-10(15)6-7-11(9)14-16-12-4-2-3-5-13(12)17-14;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3
InChIKeyFHYOBEGKYJZWCO-UHFFFAOYSA-N
XLogP8.03
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.03
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 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole (CID 158037665) is 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole is CCO.Cc1cc(N)ccc1-c1nc2ccccc2s1.Cc1cc([N+](=O)[O-])ccc1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is FHYOBEGKYJZWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-8-10(16(17)18)6-7-11(9)14-15-12-4-2-3-5-13(12)19-14;1-9-8-10(15)6-7-11(9)14-16-12-4-2-3-5-13(12)17-14;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole?
4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 556.71 g/mol, XLogP of 8.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 158037665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).