3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile

C10H6ClN3S — CID 86689236

IUPAC3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(N)cc2)nsc1Cl
InChIInChI=1S/C10H6ClN3S/c11-10-8(5-12)9(14-15-10)6-1-3-7(13)4-2-6/h1-4H,13H2
InChIKeyAXHOLCUYAMMEGU-UHFFFAOYSA-N
MW235.70 g/mol
LogP2.92
Rot. Bonds1

About 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile

3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 86689236) has the molecular formula C10H6ClN3S and a molecular weight of 235.70 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile
PubChem CID86689236
Molecular FormulaC10H6ClN3S
Molecular Weight235.70 g/mol
Exact Mass235.00
IUPAC Name3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(N)cc2)nsc1Cl
InChIInChI=1S/C10H6ClN3S/c11-10-8(5-12)9(14-15-10)6-1-3-7(13)4-2-6/h1-4H,13H2
InChIKeyAXHOLCUYAMMEGU-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 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile (CID 86689236) is 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile is N#Cc1c(-c2ccc(N)cc2)nsc1Cl.
What is the InChIKey of 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is AXHOLCUYAMMEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S/c11-10-8(5-12)9(14-15-10)6-1-3-7(13)4-2-6/h1-4H,13H2.
What are the key properties of 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile?
3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile 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 3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 86689236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).