[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

C19H17ClN4O3S — CID 21414445

IUPAC[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2nc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C19H17ClN4O3S/c1-2-9-23-11-17(27-18(25)15-5-3-4-8-21-15)24(26,12-23)19-22-14-7-6-13(20)10-16(14)28-19/h2-8,10,17H,1,9,11-12H2
InChIKeyOOSNAYHFIUNFOJ-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.79
Rot. Bonds5

About [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (PubChem CID 21414445) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
PubChem CID21414445
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2nc3ccc(Cl)cc3s2)C1
InChIInChI=1S/C19H17ClN4O3S/c1-2-9-23-11-17(27-18(25)15-5-3-4-8-21-15)24(26,12-23)19-22-14-7-6-13(20)10-16(14)28-19/h2-8,10,17H,1,9,11-12H2
InChIKeyOOSNAYHFIUNFOJ-UHFFFAOYSA-N
XLogP3.79
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The IUPAC name of [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (CID 21414445) is [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is C=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2nc3ccc(Cl)cc3s2)C1.
What is the InChIKey of [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The InChIKey is OOSNAYHFIUNFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-2-9-23-11-17(27-18(25)15-5-3-4-8-21-15)24(26,12-23)19-22-14-7-6-13(20)10-16(14)28-19/h2-8,10,17H,1,9,11-12H2.
What are the key properties of [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
[3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is sourced from PubChem (CID 21414445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).