5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile

C10H6ClN3S — CID 155271282

IUPAC5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile
SMILESN#Cc1cc(N)c(-c2nccs2)cc1Cl
InChIInChI=1S/C10H6ClN3S/c11-8-4-7(10-14-1-2-15-10)9(13)3-6(8)5-12/h1-4H,13H2
InChIKeyIKYHWKFFLRVIAR-UHFFFAOYSA-N
MW235.70 g/mol
LogP2.92
Rot. Bonds1

About 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile

5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile (PubChem CID 155271282) has the molecular formula C10H6ClN3S and a molecular weight of 235.70 g/mol. Its IUPAC name is 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile
PubChem CID155271282
Molecular FormulaC10H6ClN3S
Molecular Weight235.70 g/mol
Exact Mass235.00
IUPAC Name5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile
SMILESN#Cc1cc(N)c(-c2nccs2)cc1Cl
InChIInChI=1S/C10H6ClN3S/c11-8-4-7(10-14-1-2-15-10)9(13)3-6(8)5-12/h1-4H,13H2
InChIKeyIKYHWKFFLRVIAR-UHFFFAOYSA-N
XLogP2.92
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile (CID 155271282) is 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile is N#Cc1cc(N)c(-c2nccs2)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile?
The InChIKey is IKYHWKFFLRVIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S/c11-8-4-7(10-14-1-2-15-10)9(13)3-6(8)5-12/h1-4H,13H2.
What are the key properties of 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile?
5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile has a molecular weight of 235.70 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-(1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 155271282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).