4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile

C15H11N3S — CID 47267559

IUPAC4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N3S/c16-9-11-5-7-12(8-6-11)10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,10H2,(H,17,18)
InChIKeyFNWYKQUDYWWBDB-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.78
Rot. Bonds3

About 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile

4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile (PubChem CID 47267559) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
PubChem CID47267559
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N3S/c16-9-11-5-7-12(8-6-11)10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,10H2,(H,17,18)
InChIKeyFNWYKQUDYWWBDB-UHFFFAOYSA-N
XLogP3.78
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1,3-benzothiazol-2-amine
CID 617555
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 79142596
4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 62268603
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
CID 102983794
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
5-(1,3-benzothiazol-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 134035305
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile (CID 47267559) is 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile is N#Cc1ccc(CNc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile?
The InChIKey is FNWYKQUDYWWBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S/c16-9-11-5-7-12(8-6-11)10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,10H2,(H,17,18).
What are the key properties of 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile?
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile has a molecular weight of 265.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 47267559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).