2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine

C26H24N2OS2 — CID 168913294

IUPAC2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
SMILESCCC#Cc1cccc(CC(NSc2ccccc2)c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C26H24N2OS2/c1-3-4-9-19-10-8-11-20(16-19)17-24(28-31-22-12-6-5-7-13-22)26-27-23-15-14-21(29-2)18-25(23)30-26/h5-8,10-16,18,24,28H,3,17H2,1-2H3
InChIKeyJIRGKBRSEZBLQD-UHFFFAOYSA-N
MW444.63 g/mol
LogP6.65
Rot. Bonds7

About 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine

2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine (PubChem CID 168913294) has the molecular formula C26H24N2OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine.

Molecular Properties

Compound Name2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
PubChem CID168913294
Molecular FormulaC26H24N2OS2
Molecular Weight444.63 g/mol
Exact Mass444.13
IUPAC Name2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
SMILESCCC#Cc1cccc(CC(NSc2ccccc2)c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C26H24N2OS2/c1-3-4-9-19-10-8-11-20(16-19)17-24(28-31-22-12-6-5-7-13-22)26-27-23-15-14-21(29-2)18-25(23)30-26/h5-8,10-16,18,24,28H,3,17H2,1-2H3
InChIKeyJIRGKBRSEZBLQD-UHFFFAOYSA-N
XLogP6.65
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
CID 168913459
1-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylethanamine
CID 79511944
3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
CID 168913554
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)-N-phenylsulfanylethanamine
CID 168913299
N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane
CID 168913276
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
CID 168913624
1-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 18449216
(6-methoxy-1,3-benzothiazol-2-yl)-(3-methoxyphenyl)methanol
CID 66584990
3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
CID 168913566

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine?
The IUPAC name of 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine (CID 168913294) is 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine.
What is the SMILES notation for 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine?
The canonical SMILES for 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine is CCC#Cc1cccc(CC(NSc2ccccc2)c2nc3ccc(OC)cc3s2)c1.
What is the InChIKey of 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine?
The InChIKey is JIRGKBRSEZBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS2/c1-3-4-9-19-10-8-11-20(16-19)17-24(28-31-22-12-6-5-7-13-22)26-27-23-15-14-21(29-2)18-25(23)30-26/h5-8,10-16,18,24,28H,3,17H2,1-2H3.
What are the key properties of 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine?
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine has a molecular weight of 444.63 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine is sourced from PubChem (CID 168913294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).