[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate

C18H14FN3O4S — CID 7774193

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cccc[n+]2[O-])cs1)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c1-12(23)22(15-7-3-2-6-14(15)19)18-20-13(11-27-18)10-26-17(24)16-8-4-5-9-21(16)25/h2-9,11H,10H2,1H3
InChIKeyVINSWTBSKCGPNM-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.96
Rot. Bonds5

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774193) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774193
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cccc[n+]2[O-])cs1)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c1-12(23)22(15-7-3-2-6-14(15)19)18-20-13(11-27-18)10-26-17(24)16-8-4-5-9-21(16)25/h2-9,11H,10H2,1H3
InChIKeyVINSWTBSKCGPNM-UHFFFAOYSA-N
XLogP2.96
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[2-Oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834111
Pyridine-2-carboxylic acid thiazol-2-ylcarbamoylmethyl ester
CID 652523
[2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363253
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
CID 29805365
CID 29805365
Acetic acid 6-(thiazol-2-ylcarbamoyl)-pyridin-2-ylmethyl ester
CID 44391681
[3-(5-Fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21413281
Methyl 5-(3-fluorophenyl)-2-[(3-methylpyridine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 24765117
[3-(5-Fluoro-1,3-thiazol-2-yl)-2-oxo-1-prop-2-enylimidazolidin-4-yl] pyridine-2-carboxylate
CID 68121185
tert-butyl N-[2-[[2-[2-[(5-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]methoxy]ethyl]-N-methylcarbamate
CID 177213925
tert-butyl N-[2-[[3-[2-[(5-fluoropyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methoxy]ethyl]-N-methylcarbamate
CID 177214054

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate (CID 7774193) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2cccc[n+]2[O-])cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is VINSWTBSKCGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c1-12(23)22(15-7-3-2-6-14(15)19)18-20-13(11-27-18)10-26-17(24)16-8-4-5-9-21(16)25/h2-9,11H,10H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).