3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane

C26H33N3S2 — CID 168913396

IUPAC3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
SMILESCC.CC.Cc1cccc(CC(NSc2cccc(N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H21N3S2.2C2H6/c1-15-6-4-7-16(12-15)13-20(25-27-18-9-5-8-17(23)14-18)22-24-19-10-2-3-11-21(19)26-22;2*1-2/h2-12,14,20,25H,13,23H2,1H3;2*1-2H3
InChIKeyBZMKVIQHHYBOBQ-UHFFFAOYSA-N
MW451.71 g/mol
LogP7.82
Rot. Bonds6

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

3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane (PubChem CID 168913396) has the molecular formula C26H33N3S2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
PubChem CID168913396
Molecular FormulaC26H33N3S2
Molecular Weight451.71 g/mol
Exact Mass451.21
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
SMILESCC.CC.Cc1cccc(CC(NSc2cccc(N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C22H21N3S2.2C2H6/c1-15-6-4-7-16(12-15)13-20(25-27-18-9-5-8-17(23)14-18)22-24-19-10-2-3-11-21(19)26-22;2*1-2/h2-12,14,20,25H,13,23H2,1H3;2*1-2H3
InChIKeyBZMKVIQHHYBOBQ-UHFFFAOYSA-N
XLogP7.82
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
CID 168913677
N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
CID 168913357
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
CID 168913624
(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
CID 168913539
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
CID 168913294
3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
CID 168913566
1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105407858
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane
CID 168913276
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine
CID 168913299
1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
CID 168913216

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane (CID 168913396) is 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane is CC.CC.Cc1cccc(CC(NSc2cccc(N)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane?
The InChIKey is BZMKVIQHHYBOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S2.2C2H6/c1-15-6-4-7-16(12-15)13-20(25-27-18-9-5-8-17(23)14-18)22-24-19-10-2-3-11-21(19)26-22;2*1-2/h2-12,14,20,25H,13,23H2,1H3;2*1-2H3.
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane?
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane has a molecular weight of 451.71 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane is sourced from PubChem (CID 168913396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).