N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C18H13ClFN3O4S — CID 38930712

IUPACN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C18H13ClFN3O4S/c1-11(24)22(15-5-3-2-4-14(15)20)18-21-13(10-28-18)9-27-17-7-6-12(19)8-16(17)23(25)26/h2-8,10H,9H2,1H3
InChIKeyQFEPKAYWDIAGML-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.11
Rot. Bonds6

About N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 38930712) has the molecular formula C18H13ClFN3O4S and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID38930712
Molecular FormulaC18H13ClFN3O4S
Molecular Weight421.84 g/mol
Exact Mass421.03
IUPAC NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C18H13ClFN3O4S/c1-11(24)22(15-5-3-2-4-14(15)20)18-21-13(10-28-18)9-27-17-7-6-12(19)8-16(17)23(25)26/h2-8,10H,9H2,1H3
InChIKeyQFEPKAYWDIAGML-UHFFFAOYSA-N
XLogP5.11
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.11
H-Bond Donors ≤ 50
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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Related Compounds

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
N-[4-[(2-acetyl-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 112819000
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 46535229
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42985080
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300
N-[4-[(4-bromo-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24670849
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 24617107
N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 24601926

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 38930712) is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1)c1ccccc1F.
What is the InChIKey of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is QFEPKAYWDIAGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4S/c1-11(24)22(15-5-3-2-4-14(15)20)18-21-13(10-28-18)9-27-17-7-6-12(19)8-16(17)23(25)26/h2-8,10H,9H2,1H3.
What are the key properties of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 421.84 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 38930712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).