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

C18H14FN3O4S — CID 8791670

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc[n+]([O-])cc2)cs1)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c1-12(23)22(16-5-3-2-4-15(16)19)18-20-14(11-27-18)10-26-17(24)13-6-8-21(25)9-7-13/h2-9,11H,10H2,1H3
InChIKeyJBTUXBBIYFBSPJ-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-4-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791670) 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-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791670
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-4-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc[n+]([O-])cc2)cs1)c1ccccc1F
InChIInChI=1S/C18H14FN3O4S/c1-12(23)22(16-5-3-2-4-15(16)19)18-20-14(11-27-18)10-26-17(24)13-6-8-21(25)9-7-13/h2-9,11H,10H2,1H3
InChIKeyJBTUXBBIYFBSPJ-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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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate (CID 8791670) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate is CC(=O)N(c1nc(COC(=O)c2cc[n+]([O-])cc2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JBTUXBBIYFBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c1-12(23)22(16-5-3-2-4-15(16)19)18-20-14(11-27-18)10-26-17(24)13-6-8-21(25)9-7-13/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-4-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-4-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-4-carboxylate is sourced from PubChem (CID 8791670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).