2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole

C13H14N2O2S — CID 130435053

IUPAC2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
SMILESCCc1nc(CCc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-2-13-14-11(9-18-13)6-3-10-4-7-12(8-5-10)15(16)17/h4-5,7-9H,2-3,6H2,1H3
InChIKeyBKCQHNKFVWBKCH-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.40
Rot. Bonds5

About 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole

2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole (PubChem CID 130435053) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
PubChem CID130435053
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
SMILESCCc1nc(CCc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-2-13-14-11(9-18-13)6-3-10-4-7-12(8-5-10)15(16)17/h4-5,7-9H,2-3,6H2,1H3
InChIKeyBKCQHNKFVWBKCH-UHFFFAOYSA-N
XLogP3.40
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.40
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 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole (CID 130435053) is 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole is CCc1nc(CCc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?
The InChIKey is BKCQHNKFVWBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-13-14-11(9-18-13)6-3-10-4-7-12(8-5-10)15(16)17/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole has a molecular weight of 262.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 130435053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).