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

C18H14FN3O3S — CID 112845927

IUPAC2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c1-11(13-3-2-4-15(9-13)22(24)25)20-17(23)16-10-26-18(21-16)12-5-7-14(19)8-6-12/h2-11H,1H3,(H,20,23)
InChIKeyZADVHGRWRKJNOP-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.35
Rot. Bonds5

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

2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 112845927) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID112845927
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c1-11(13-3-2-4-15(9-13)22(24)25)20-17(23)16-10-26-18(21-16)12-5-7-14(19)8-6-12/h2-11H,1H3,(H,20,23)
InChIKeyZADVHGRWRKJNOP-UHFFFAOYSA-N
XLogP4.35
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 112845927) is 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZADVHGRWRKJNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-11(13-3-2-4-15(9-13)22(24)25)20-17(23)16-10-26-18(21-16)12-5-7-14(19)8-6-12/h2-11H,1H3,(H,20,23).
What are the key properties of 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[1-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 112845927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).