[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate

C19H23ClFN5O3S — CID 88817865

IUPAC[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2cc(F)ccn2)[N+]([O-])(c2nnc(CCC(C)Cl)s2)C1
InChIInChI=1S/C19H23ClFN5O3S/c1-3-4-9-25-11-17(29-18(27)15-10-14(21)7-8-22-15)26(28,12-25)19-24-23-16(30-19)6-5-13(2)20/h3,7-8,10,13,17H,1,4-6,9,11-12H2,2H3
InChIKeyPQRPLQCQNJOYEU-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.47
Rot. Bonds9

About [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate

[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate (PubChem CID 88817865) has the molecular formula C19H23ClFN5O3S and a molecular weight of 455.94 g/mol. Its IUPAC name is [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate
PubChem CID88817865
Molecular FormulaC19H23ClFN5O3S
Molecular Weight455.94 g/mol
Exact Mass455.12
IUPAC Name[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2cc(F)ccn2)[N+]([O-])(c2nnc(CCC(C)Cl)s2)C1
InChIInChI=1S/C19H23ClFN5O3S/c1-3-4-9-25-11-17(29-18(27)15-10-14(21)7-8-22-15)26(28,12-25)19-24-23-16(30-19)6-5-13(2)20/h3,7-8,10,13,17H,1,4-6,9,11-12H2,2H3
InChIKeyPQRPLQCQNJOYEU-UHFFFAOYSA-N
XLogP3.47
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate?
The IUPAC name of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate (CID 88817865) is [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate.
What is the SMILES notation for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate?
The canonical SMILES for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate is C=CCCN1CC(OC(=O)c2cc(F)ccn2)[N+]([O-])(c2nnc(CCC(C)Cl)s2)C1.
What is the InChIKey of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate?
The InChIKey is PQRPLQCQNJOYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O3S/c1-3-4-9-25-11-17(29-18(27)15-10-14(21)7-8-22-15)26(28,12-25)19-24-23-16(30-19)6-5-13(2)20/h3,7-8,10,13,17H,1,4-6,9,11-12H2,2H3.
What are the key properties of [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate?
[1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-but-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate is sourced from PubChem (CID 88817865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).