3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid

C16H13N3O5S — CID 167431252

IUPAC3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid
SMILESCC#CC1CN(C(=O)O)C(=O)N1c1nc2c3c(ccc2s1)OCCO3
InChIInChI=1S/C16H13N3O5S/c1-2-3-9-8-18(16(21)22)15(20)19(9)14-17-12-11(25-14)5-4-10-13(12)24-7-6-23-10/h4-5,9H,6-8H2,1H3,(H,21,22)
InChIKeyOFJWQNJQQCXYMO-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.38
Rot. Bonds1

About 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid

3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid (PubChem CID 167431252) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid
PubChem CID167431252
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid
SMILESCC#CC1CN(C(=O)O)C(=O)N1c1nc2c3c(ccc2s1)OCCO3
InChIInChI=1S/C16H13N3O5S/c1-2-3-9-8-18(16(21)22)15(20)19(9)14-17-12-11(25-14)5-4-10-13(12)24-7-6-23-10/h4-5,9H,6-8H2,1H3,(H,21,22)
InChIKeyOFJWQNJQQCXYMO-UHFFFAOYSA-N
XLogP2.38
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
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-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid?
The IUPAC name of 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid (CID 167431252) is 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid.
What is the SMILES notation for 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid?
The canonical SMILES for 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid is CC#CC1CN(C(=O)O)C(=O)N1c1nc2c3c(ccc2s1)OCCO3.
What is the InChIKey of 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid?
The InChIKey is OFJWQNJQQCXYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-2-3-9-8-18(16(21)22)15(20)19(9)14-17-12-11(25-14)5-4-10-13(12)24-7-6-23-10/h4-5,9H,6-8H2,1H3,(H,21,22).
What are the key properties of 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid?
3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid has a molecular weight of 359.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-2-oxo-4-prop-1-ynylimidazolidine-1-carboxylic acid is sourced from PubChem (CID 167431252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).