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

C26H21NO5S2 — CID 18470968

IUPAC2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(S(=O)(=O)C(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H21NO5S2/c28-23(29)16-32-21-13-7-12-20-19(21)14-15-22-24(20)27-26(33-22)34(30,31)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,25H,14-16H2,(H,28,29)
InChIKeyOYAKKHVKTZAGMB-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.94
Rot. Bonds7

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

2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (PubChem CID 18470968) has the molecular formula C26H21NO5S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
PubChem CID18470968
Molecular FormulaC26H21NO5S2
Molecular Weight491.59 g/mol
Exact Mass491.09
IUPAC Name2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(S(=O)(=O)C(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H21NO5S2/c28-23(29)16-32-21-13-7-12-20-19(21)14-15-22-24(20)27-26(33-22)34(30,31)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,25H,14-16H2,(H,28,29)
InChIKeyOYAKKHVKTZAGMB-UHFFFAOYSA-N
XLogP4.94
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 86584197
2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 18471090
2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471012
2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117876
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-sulfanylidene-4,5-dihydro-1H-benzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470999
2-[[2-(3,3-diphenylpropylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]butanoic acid
CID 21193681
2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 28864574
2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67785495
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 91420868

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (CID 18470968) is 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(S(=O)(=O)C(c3ccccc3)c3ccccc3)nc1-2.
What is the InChIKey of 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The InChIKey is OYAKKHVKTZAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S2/c28-23(29)16-32-21-13-7-12-20-19(21)14-15-22-24(20)27-26(33-22)34(30,31)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,25H,14-16H2,(H,28,29).
What are the key properties of 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid has a molecular weight of 491.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 18470968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).