2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole

C14H13N3OS — CID 175890111

IUPAC2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole
SMILESC#C[C@@H]1CNCN1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C14H13N3OS/c1-2-9-7-15-8-17(9)14-16-13-10-5-6-18-11(10)3-4-12(13)19-14/h1,3-4,9,15H,5-8H2/t9-/m1/s1
InChIKeyHZHNLUXBUVTDMF-SECBINFHSA-N
MW271.34 g/mol
LogP1.60
Rot. Bonds1

About 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole

2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole (PubChem CID 175890111) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole
PubChem CID175890111
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole
SMILESC#C[C@@H]1CNCN1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C14H13N3OS/c1-2-9-7-15-8-17(9)14-16-13-10-5-6-18-11(10)3-4-12(13)19-14/h1,3-4,9,15H,5-8H2/t9-/m1/s1
InChIKeyHZHNLUXBUVTDMF-SECBINFHSA-N
XLogP1.60
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole (CID 175890111) is 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole is C#C[C@@H]1CNCN1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole?
The InChIKey is HZHNLUXBUVTDMF-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-9-7-15-8-17(9)14-16-13-10-5-6-18-11(10)3-4-12(13)19-14/h1,3-4,9,15H,5-8H2/t9-/m1/s1.
What are the key properties of 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole?
2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole has a molecular weight of 271.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-ethynylimidazolidin-1-yl]-7,8-dihydrofuro[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 175890111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).