3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline

C23H23N3OS2 — CID 168913677

IUPAC3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
SMILESCOc1ccc2nc(C(Cc3cccc(C)c3)NSc3cccc(N)c3)sc2c1
InChIInChI=1S/C23H23N3OS2/c1-15-5-3-6-16(11-15)12-21(26-29-19-8-4-7-17(24)13-19)23-25-20-10-9-18(27-2)14-22(20)28-23/h3-11,13-14,21,26H,12,24H2,1-2H3
InChIKeyODYVUMIJGIKZOX-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.78
Rot. Bonds7

About 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline

3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline (PubChem CID 168913677) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline.

Molecular Properties

Compound Name3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
PubChem CID168913677
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Name3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
SMILESCOc1ccc2nc(C(Cc3cccc(C)c3)NSc3cccc(N)c3)sc2c1
InChIInChI=1S/C23H23N3OS2/c1-15-5-3-6-16(11-15)12-21(26-29-19-8-4-7-17(24)13-19)23-25-20-10-9-18(27-2)14-22(20)28-23/h3-11,13-14,21,26H,12,24H2,1-2H3
InChIKeyODYVUMIJGIKZOX-UHFFFAOYSA-N
XLogP5.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
CID 168913294
N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
CID 168913357
1-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylethanamine
CID 79511944
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
1-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 18449216
3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
CID 168913554
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 79512099
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
CID 168913624
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxyphenyl)methanol
CID 66584990

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline?
The IUPAC name of 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline (CID 168913677) is 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline.
What is the SMILES notation for 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline?
The canonical SMILES for 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline is COc1ccc2nc(C(Cc3cccc(C)c3)NSc3cccc(N)c3)sc2c1.
What is the InChIKey of 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline?
The InChIKey is ODYVUMIJGIKZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-15-5-3-6-16(11-15)12-21(26-29-19-8-4-7-17(24)13-19)23-25-20-10-9-18(27-2)14-22(20)28-23/h3-11,13-14,21,26H,12,24H2,1-2H3.
What are the key properties of 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline?
3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline has a molecular weight of 421.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline is sourced from PubChem (CID 168913677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).