4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline

C21H14N2S — CID 151910033

IUPAC4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
SMILESC#CNc1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C21H14N2S/c1-2-22-18-13-11-16(12-14-18)15-7-9-17(10-8-15)21-23-19-5-3-4-6-20(19)24-21/h1,3-14,22H
InChIKeySUOJVXHGYPGWRB-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.63
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline

4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline (PubChem CID 151910033) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
PubChem CID151910033
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
SMILESC#CNc1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C21H14N2S/c1-2-22-18-13-11-16(12-14-18)15-7-9-17(10-8-15)21-23-19-5-3-4-6-20(19)24-21/h1,3-14,22H
InChIKeySUOJVXHGYPGWRB-UHFFFAOYSA-N
XLogP5.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline (CID 151910033) is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline is C#CNc1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline?
The InChIKey is SUOJVXHGYPGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c1-2-22-18-13-11-16(12-14-18)15-7-9-17(10-8-15)21-23-19-5-3-4-6-20(19)24-21/h1,3-14,22H.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline?
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline has a molecular weight of 326.42 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline is sourced from PubChem (CID 151910033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).