4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine

C17H14FN3O3S — CID 1068360

IUPAC4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN3O3S/c1-2-24-16-8-3-11(9-15(16)21(22)23)14-10-25-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyHSQBYDSHKAWOCG-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.00
Rot. Bonds6

About 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine

4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 1068360) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID1068360
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN3O3S/c1-2-24-16-8-3-11(9-15(16)21(22)23)14-10-25-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyHSQBYDSHKAWOCG-UHFFFAOYSA-N
XLogP5.00
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 1068360) is 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine is CCOc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is HSQBYDSHKAWOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-2-24-16-8-3-11(9-15(16)21(22)23)14-10-25-17(20-14)19-13-6-4-12(18)5-7-13/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine?
4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 359.38 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-nitrophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 1068360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).