[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate

C20H17N3O4S — CID 70624496

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate
SMILESCC#CCCN1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17N3O4S/c1-2-3-6-11-22-13-17(27-18(24)15-9-7-12-26-15)23(20(22)25)19-21-14-8-4-5-10-16(14)28-19/h4-5,7-10,12,17H,6,11,13H2,1H3
InChIKeyYPYRBDXCQGWOOP-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.73
Rot. Bonds5

About [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate

[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate (PubChem CID 70624496) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate
PubChem CID70624496
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate
SMILESCC#CCCN1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17N3O4S/c1-2-3-6-11-22-13-17(27-18(24)15-9-7-12-26-15)23(20(22)25)19-21-14-8-4-5-10-16(14)28-19/h4-5,7-10,12,17H,6,11,13H2,1H3
InChIKeyYPYRBDXCQGWOOP-UHFFFAOYSA-N
XLogP3.73
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate (CID 70624496) is [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate is CC#CCCN1CC(OC(=O)c2ccco2)N(c2nc3ccccc3s2)C1=O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate?
The InChIKey is YPYRBDXCQGWOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-3-6-11-22-13-17(27-18(24)15-9-7-12-26-15)23(20(22)25)19-21-14-8-4-5-10-16(14)28-19/h4-5,7-10,12,17H,6,11,13H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate?
[3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-2-oxo-1-pent-3-ynylimidazolidin-4-yl] furan-2-carboxylate is sourced from PubChem (CID 70624496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).