[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C23H24N4O4S — CID 21414459

IUPAC[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESC#CCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2nc3ccc(OCCC)cc3s2)C1
InChIInChI=1S/C23H24N4O4S/c1-3-5-11-26-15-21(31-22(28)17-7-6-10-24-14-17)27(29,16-26)23-25-19-9-8-18(30-12-4-2)13-20(19)32-23/h1,6-10,13-14,21H,4-5,11-12,15-16H2,2H3
InChIKeyVOWFFYKILXGCPQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.76
Rot. Bonds8

About [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 21414459) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID21414459
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESC#CCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2nc3ccc(OCCC)cc3s2)C1
InChIInChI=1S/C23H24N4O4S/c1-3-5-11-26-15-21(31-22(28)17-7-6-10-24-14-17)27(29,16-26)23-25-19-9-8-18(30-12-4-2)13-20(19)32-23/h1,6-10,13-14,21H,4-5,11-12,15-16H2,2H3
InChIKeyVOWFFYKILXGCPQ-UHFFFAOYSA-N
XLogP3.76
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate
CID 88825606
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88824865
[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88817294
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
CID 21401426
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286
[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21425741
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-carboxamide
CID 175651185
[3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate
CID 88809067
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 3952419

Frequently Asked Questions

What is the IUPAC name of [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 21414459) is [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate is C#CCCN1CC(OC(=O)c2cccnc2)[N+]([O-])(c2nc3ccc(OCCC)cc3s2)C1.
What is the InChIKey of [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is VOWFFYKILXGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-5-11-26-15-21(31-22(28)17-7-6-10-24-14-17)27(29,16-26)23-25-19-9-8-18(30-12-4-2)13-20(19)32-23/h1,6-10,13-14,21H,4-5,11-12,15-16H2,2H3.
What are the key properties of [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 21414459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).