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

C15H15NO3S2 — CID 70271001

IUPAC2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc2c1CCc1sc(=S)[nH]c1-2
InChIInChI=1S/C15H15NO3S2/c1-9(17)18-7-8-19-12-4-2-3-11-10(12)5-6-13-14(11)16-15(20)21-13/h2-4H,5-8H2,1H3,(H,16,20)
InChIKeyDIYXUBDFMBPFCS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.51
Rot. Bonds4

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

2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate (PubChem CID 70271001) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate
PubChem CID70271001
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc2c1CCc1sc(=S)[nH]c1-2
InChIInChI=1S/C15H15NO3S2/c1-9(17)18-7-8-19-12-4-2-3-11-10(12)5-6-13-14(11)16-15(20)21-13/h2-4H,5-8H2,1H3,(H,16,20)
InChIKeyDIYXUBDFMBPFCS-UHFFFAOYSA-N
XLogP3.51
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470999
2-[(2-sulfanylidene-1,4-dihydroindeno[1,2-d][1,3]thiazol-5-yl)oxy]acetate
CID 18471080
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
2-[(2-oxo-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]butanoic acid
CID 21193647
2-[(3-oxo-1,2-dihydroinden-4-yl)oxy]ethyl acetate
CID 58241968
4-(2-methoxyethoxy)-2,3-dihydroinden-1-one
CID 60705268
2-naphthalen-1-yloxyethyl acetate
CID 23049663
2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
CID 54286183
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 115651095
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate?
The IUPAC name of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate (CID 70271001) is 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate.
What is the SMILES notation for 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate?
The canonical SMILES for 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate is CC(=O)OCCOc1cccc2c1CCc1sc(=S)[nH]c1-2.
What is the InChIKey of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate?
The InChIKey is DIYXUBDFMBPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9(17)18-7-8-19-12-4-2-3-11-10(12)5-6-13-14(11)16-15(20)21-13/h2-4H,5-8H2,1H3,(H,16,20).
What are the key properties of 2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate?
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]ethyl acetate has a molecular weight of 321.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]ethyl acetate is sourced from PubChem (CID 70271001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).