4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile

C15H11N3S — CID 23302890

IUPAC4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile
SMILESCc1cc(-c2nc3cc(N)ccc3s2)ccc1C#N
InChIInChI=1S/C15H11N3S/c1-9-6-10(2-3-11(9)8-16)15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,17H2,1H3
InChIKeySTICBKAUTDXKOZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.73
Rot. Bonds1

About 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile

4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile (PubChem CID 23302890) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile
PubChem CID23302890
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile
SMILESCc1cc(-c2nc3cc(N)ccc3s2)ccc1C#N
InChIInChI=1S/C15H11N3S/c1-9-6-10(2-3-11(9)8-16)15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,17H2,1H3
InChIKeySTICBKAUTDXKOZ-UHFFFAOYSA-N
XLogP3.73
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
4-(4-aminophenyl)-2-methylbenzonitrile
CID 142273516
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 134517914
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
N,N,2-trimethyl-4-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 90144970
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile (CID 23302890) is 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile is Cc1cc(-c2nc3cc(N)ccc3s2)ccc1C#N.
What is the InChIKey of 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile?
The InChIKey is STICBKAUTDXKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S/c1-9-6-10(2-3-11(9)8-16)15-18-13-7-12(17)4-5-14(13)19-15/h2-7H,17H2,1H3.
What are the key properties of 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile?
4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-benzothiazol-2-yl)-2-methylbenzonitrile is sourced from PubChem (CID 23302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).