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

C20H17NO3S — CID 18471012

IUPAC2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(Cc3ccccc3)nc1-2
InChIInChI=1S/C20H17NO3S/c22-19(23)12-24-16-8-4-7-15-14(16)9-10-17-20(15)21-18(25-17)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,22,23)
InChIKeyUUYNLUMMDHLFBB-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.96
Rot. Bonds5

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

2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (PubChem CID 18471012) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
PubChem CID18471012
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(Cc3ccccc3)nc1-2
InChIInChI=1S/C20H17NO3S/c22-19(23)12-24-16-8-4-7-15-14(16)9-10-17-20(15)21-18(25-17)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,22,23)
InChIKeyUUYNLUMMDHLFBB-UHFFFAOYSA-N
XLogP3.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471097
2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 18471090
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-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117876
2-[(2-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470999
[2-(1H-imidazol-5-ylmethyl)-4H-indeno[1,2-d][1,3]thiazol-5-yl] benzoate;hydrochloride
CID 158186230
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-[(5-hydroxy-2-bicyclo[4.2.0]octa-1,3,5-trienyl)oxy]acetic acid
CID 54098560

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (CID 18471012) is 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(Cc3ccccc3)nc1-2.
What is the InChIKey of 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The InChIKey is UUYNLUMMDHLFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-19(23)12-24-16-8-4-7-15-14(16)9-10-17-20(15)21-18(25-17)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,22,23).
What are the key properties of 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid has a molecular weight of 351.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 18471012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).