(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one

C14H11N3O3S — CID 156812603

IUPAC(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one
SMILESCC#C[C@H]1CNC(=O)N1c1nc2c3c(ccc2s1)OCO3
InChIInChI=1S/C14H11N3O3S/c1-2-3-8-6-15-13(18)17(8)14-16-11-10(21-14)5-4-9-12(11)20-7-19-9/h4-5,8H,6-7H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyBPEHSAJBRGILNA-QMMMGPOBSA-N
MW301.33 g/mol
LogP1.95
Rot. Bonds1

About (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one

(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one (PubChem CID 156812603) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one
PubChem CID156812603
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one
SMILESCC#C[C@H]1CNC(=O)N1c1nc2c3c(ccc2s1)OCO3
InChIInChI=1S/C14H11N3O3S/c1-2-3-8-6-15-13(18)17(8)14-16-11-10(21-14)5-4-9-12(11)20-7-19-9/h4-5,8H,6-7H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyBPEHSAJBRGILNA-QMMMGPOBSA-N
XLogP1.95
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.95
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 (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one?
The IUPAC name of (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one (CID 156812603) is (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one.
What is the SMILES notation for (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one?
The canonical SMILES for (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one is CC#C[C@H]1CNC(=O)N1c1nc2c3c(ccc2s1)OCO3.
What is the InChIKey of (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one?
The InChIKey is BPEHSAJBRGILNA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-3-8-6-15-13(18)17(8)14-16-11-10(21-14)5-4-9-12(11)20-7-19-9/h4-5,8H,6-7H2,1H3,(H,15,18)/t8-/m0/s1.
What are the key properties of (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one?
(5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one has a molecular weight of 301.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-5-prop-1-ynylimidazolidin-2-one is sourced from PubChem (CID 156812603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).