N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide

C20H17FN4O4S — CID 90933951

IUPACN-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nc(C(=O)NCCc2ccccc2F)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17FN4O4S/c21-16-7-2-1-4-13(16)8-9-22-20(27)17-12-30-18(24-17)11-23-19(26)14-5-3-6-15(10-14)25(28)29/h1-7,10,12H,8-9,11H2,(H,22,27)(H,23,26)
InChIKeyUUNQBSZMBMXANG-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.09
Rot. Bonds8

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

N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 90933951) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID90933951
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1nc(C(=O)NCCc2ccccc2F)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17FN4O4S/c21-16-7-2-1-4-13(16)8-9-22-20(27)17-12-30-18(24-17)11-23-19(26)14-5-3-6-15(10-14)25(28)29/h1-7,10,12H,8-9,11H2,(H,22,27)(H,23,26)
InChIKeyUUNQBSZMBMXANG-UHFFFAOYSA-N
XLogP3.09
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 90933951) is N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1nc(C(=O)NCCc2ccccc2F)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UUNQBSZMBMXANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-16-7-2-1-4-13(16)8-9-22-20(27)17-12-30-18(24-17)11-23-19(26)14-5-3-6-15(10-14)25(28)29/h1-7,10,12H,8-9,11H2,(H,22,27)(H,23,26).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90933951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).