3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline

C24H20N2S — CID 168913566

IUPAC3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
SMILESCC#Cc1cccc(CC(c2cccc(N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C24H20N2S/c1-2-7-17-8-5-9-18(14-17)15-21(19-10-6-11-20(25)16-19)24-26-22-12-3-4-13-23(22)27-24/h3-6,8-14,16,21H,15,25H2,1H3
InChIKeyXSCKQUMHXHFSKH-UHFFFAOYSA-N
MW368.51 g/mol
LogP5.62
Rot. Bonds4

About 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline

3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline (PubChem CID 168913566) has the molecular formula C24H20N2S and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
PubChem CID168913566
Molecular FormulaC24H20N2S
Molecular Weight368.51 g/mol
Exact Mass368.13
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
SMILESCC#Cc1cccc(CC(c2cccc(N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C24H20N2S/c1-2-7-17-8-5-9-18(14-17)15-21(19-10-6-11-20(25)16-19)24-26-22-12-3-4-13-23(22)27-24/h3-6,8-14,16,21H,15,25H2,1H3
InChIKeyXSCKQUMHXHFSKH-UHFFFAOYSA-N
XLogP5.62
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
CID 168913459
azane;2-[2-(3-ethynylphenyl)-1-(3-nitrophenyl)ethyl]-1,3-benzothiazole
CID 168913385
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-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
CID 168913216
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
CID 168913294
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
1-(iodomethyl)-3-prop-1-ynylbenzene
CID 70309665

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline (CID 168913566) is 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline is CC#Cc1cccc(CC(c2cccc(N)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline?
The InChIKey is XSCKQUMHXHFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S/c1-2-7-17-8-5-9-18(14-17)15-21(19-10-6-11-20(25)16-19)24-26-22-12-3-4-13-23(22)27-24/h3-6,8-14,16,21H,15,25H2,1H3.
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline?
3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline has a molecular weight of 368.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline is sourced from PubChem (CID 168913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).