[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate

C17H16FN5O3S — CID 21425736

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
SMILESC#CCN1CC(OC(=O)c2cccc(F)n2)[N+]([O-])(c2nnc(C3CC3)s2)C1
InChIInChI=1S/C17H16FN5O3S/c1-2-8-22-9-14(26-16(24)12-4-3-5-13(18)19-12)23(25,10-22)17-21-20-15(27-17)11-6-7-11/h1,3-5,11,14H,6-10H2
InChIKeySVURYPFCCCPIES-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.84
Rot. Bonds5

About [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate (PubChem CID 21425736) has the molecular formula C17H16FN5O3S and a molecular weight of 389.41 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
PubChem CID21425736
Molecular FormulaC17H16FN5O3S
Molecular Weight389.41 g/mol
Exact Mass389.10
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
SMILESC#CCN1CC(OC(=O)c2cccc(F)n2)[N+]([O-])(c2nnc(C3CC3)s2)C1
InChIInChI=1S/C17H16FN5O3S/c1-2-8-22-9-14(26-16(24)12-4-3-5-13(18)19-12)23(25,10-22)17-21-20-15(27-17)11-6-7-11/h1,3-5,11,14H,6-10H2
InChIKeySVURYPFCCCPIES-UHFFFAOYSA-N
XLogP1.84
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate (CID 21425736) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate is C#CCN1CC(OC(=O)c2cccc(F)n2)[N+]([O-])(c2nnc(C3CC3)s2)C1.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?
The InChIKey is SVURYPFCCCPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3S/c1-2-8-22-9-14(26-16(24)12-4-3-5-13(18)19-12)23(25,10-22)17-21-20-15(27-17)11-6-7-11/h1,3-5,11,14H,6-10H2.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 21425736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).