2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid

C13H11NO3S2 — CID 18470999

IUPAC2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(=S)[nH]c1-2
InChIInChI=1S/C13H11NO3S2/c15-11(16)6-17-9-3-1-2-8-7(9)4-5-10-12(8)14-13(18)19-10/h1-3H,4-6H2,(H,14,18)(H,15,16)
InChIKeyXLEPZQZQNBVFIO-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.03
Rot. Bonds3

About 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid

2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (PubChem CID 18470999) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
PubChem CID18470999
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(=S)[nH]c1-2
InChIInChI=1S/C13H11NO3S2/c15-11(16)6-17-9-3-1-2-8-7(9)4-5-10-12(8)14-13(18)19-10/h1-3H,4-6H2,(H,14,18)(H,15,16)
InChIKeyXLEPZQZQNBVFIO-UHFFFAOYSA-N
XLogP3.03
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (CID 18470999) is 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(=S)[nH]c1-2.
What is the InChIKey of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The InChIKey is XLEPZQZQNBVFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c15-11(16)6-17-9-3-1-2-8-7(9)4-5-10-12(8)14-13(18)19-10/h1-3H,4-6H2,(H,14,18)(H,15,16).
What are the key properties of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid has a molecular weight of 293.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 18470999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).