2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid

C27H23NO3S2 — CID 18471090

IUPAC2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(SC(Cc3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C27H23NO3S2/c29-25(30)17-31-22-13-7-12-21-20(22)14-15-23-26(21)28-27(32-23)33-24(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-13,24H,14-17H2,(H,29,30)
InChIKeySDQCLBAWROQVNV-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.45
Rot. Bonds8

About 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid

2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (PubChem CID 18471090) has the molecular formula C27H23NO3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
PubChem CID18471090
Molecular FormulaC27H23NO3S2
Molecular Weight473.62 g/mol
Exact Mass473.11
IUPAC Name2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(SC(Cc3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C27H23NO3S2/c29-25(30)17-31-22-13-7-12-21-20(22)14-15-23-26(21)28-27(32-23)33-24(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-13,24H,14-17H2,(H,29,30)
InChIKeySDQCLBAWROQVNV-UHFFFAOYSA-N
XLogP6.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117876
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471012
2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 86584197
2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470968
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470999
2-[[2-[(E)-3-phenylprop-2-enyl]sulfonyl-4H-indeno[1,2-d][1,3]thiazol-5-yl]oxy]acetic acid
CID 70117943
2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
CID 21193681
2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117424
2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 28864574
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449032

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (CID 18471090) is 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(SC(Cc3ccccc3)c3ccccc3)nc1-2.
What is the InChIKey of 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The InChIKey is SDQCLBAWROQVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3S2/c29-25(30)17-31-22-13-7-12-21-20(22)14-15-23-26(21)28-27(32-23)33-24(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-13,24H,14-17H2,(H,29,30).
What are the key properties of 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid has a molecular weight of 473.62 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 18471090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).