4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile

C16H11N3S — CID 43667845

IUPAC4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C16H11N3S/c17-9-11-1-3-12(4-2-11)15-10-20-16(19-15)13-5-7-14(18)8-6-13/h1-8,10H,18H2
InChIKeyQTCXFSPWHUGSRT-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.93
Rot. Bonds2

About 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 43667845) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID43667845
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C16H11N3S/c17-9-11-1-3-12(4-2-11)15-10-20-16(19-15)13-5-7-14(18)8-6-13/h1-8,10H,18H2
InChIKeyQTCXFSPWHUGSRT-UHFFFAOYSA-N
XLogP3.93
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.93
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

4-[2-(4-cyanophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 166436069
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
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4-amino(13C)benzonitrile
CID 10080388
4-[2-(2-propan-2-yloxy-4-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 103597381
4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]aniline
CID 43667812
4-[4-(3-methylthiophen-2-yl)-1,3-thiazol-2-yl]aniline
CID 63993468
4-(2-piperidin-4-yl-1,3-thiazol-4-yl)benzonitrile
CID 62540016
4-[2-(3-aminopentan-3-yl)-1,3-thiazol-4-yl]benzonitrile
CID 61336305

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile (CID 43667845) is 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is QTCXFSPWHUGSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-9-11-1-3-12(4-2-11)15-10-20-16(19-15)13-5-7-14(18)8-6-13/h1-8,10H,18H2.
What are the key properties of 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 43667845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).