5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole

C11H10N2O2S — CID 70171202

IUPAC5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole
SMILESCC(c1cccc([N+](=O)[O-])c1)c1cncs1
InChIInChI=1S/C11H10N2O2S/c1-8(11-6-12-7-16-11)9-3-2-4-10(5-9)13(14)15/h2-8H,1H3
InChIKeyBENOEWVBXAFBTG-UHFFFAOYSA-N
MW234.28 g/mol
LogP3.20
Rot. Bonds3

About 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole

5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole (PubChem CID 70171202) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole
PubChem CID70171202
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole
SMILESCC(c1cccc([N+](=O)[O-])c1)c1cncs1
InChIInChI=1S/C11H10N2O2S/c1-8(11-6-12-7-16-11)9-3-2-4-10(5-9)13(14)15/h2-8H,1H3
InChIKeyBENOEWVBXAFBTG-UHFFFAOYSA-N
XLogP3.20
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole?
The IUPAC name of 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole (CID 70171202) is 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole?
The canonical SMILES for 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole is CC(c1cccc([N+](=O)[O-])c1)c1cncs1.
What is the InChIKey of 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole?
The InChIKey is BENOEWVBXAFBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-8(11-6-12-7-16-11)9-3-2-4-10(5-9)13(14)15/h2-8H,1H3.
What are the key properties of 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole?
5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole has a molecular weight of 234.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-nitrophenyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 70171202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).