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

C23H22N4O4S — CID 88825606

IUPAC[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate
SMILESC#CCCN1CC(OC(=O)c2cccnc2)N(c2nc3ccc(OCCC)cc3s2)C1=O
InChIInChI=1S/C23H22N4O4S/c1-3-5-11-26-15-20(31-21(28)16-7-6-10-24-14-16)27(23(26)29)22-25-18-9-8-17(30-12-4-2)13-19(18)32-22/h1,6-10,13-14,20H,4-5,11-12,15H2,2H3
InChIKeyBQSARIQBJHMPCC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.93
Rot. Bonds8

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

[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate (PubChem CID 88825606) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate
PubChem CID88825606
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate
SMILESC#CCCN1CC(OC(=O)c2cccnc2)N(c2nc3ccc(OCCC)cc3s2)C1=O
InChIInChI=1S/C23H22N4O4S/c1-3-5-11-26-15-20(31-21(28)16-7-6-10-24-14-16)27(23(26)29)22-25-18-9-8-17(30-12-4-2)13-19(18)32-22/h1,6-10,13-14,20H,4-5,11-12,15H2,2H3
InChIKeyBQSARIQBJHMPCC-UHFFFAOYSA-N
XLogP3.93
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21414459
[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate
CID 88823146
[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
4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3257423
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6275962
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6276039
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 41030727
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323037
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6119809
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6170287

Frequently Asked Questions

What is the IUPAC name of [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate (CID 88825606) is [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate is C#CCCN1CC(OC(=O)c2cccnc2)N(c2nc3ccc(OCCC)cc3s2)C1=O.
What is the InChIKey of [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate?
The InChIKey is BQSARIQBJHMPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-5-11-26-15-20(31-21(28)16-7-6-10-24-14-16)27(23(26)29)22-25-18-9-8-17(30-12-4-2)13-19(18)32-22/h1,6-10,13-14,20H,4-5,11-12,15H2,2H3.
What are the key properties of [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate?
[1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-but-3-ynyl-2-oxo-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 88825606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).