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

C26H21NO3S — CID 18471097

IUPAC2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(C(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H21NO3S/c28-23(29)16-30-21-13-7-12-20-19(21)14-15-22-25(20)27-26(31-22)24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,28,29)
InChIKeyOTWPSMPDTHXSDC-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.55
Rot. Bonds6

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

2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (PubChem CID 18471097) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
PubChem CID18471097
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(C(c3ccccc3)c3ccccc3)nc1-2
InChIInChI=1S/C26H21NO3S/c28-23(29)16-30-21-13-7-12-20-19(21)14-15-22-25(20)27-26(31-22)24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,28,29)
InChIKeyOTWPSMPDTHXSDC-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 18471090
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-[[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-(2-benzhydryl-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 46230226
2-[[5-[2-(3-benzhydryl-1,2-oxazol-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 54046583
2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 28864574
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid (CID 18471097) is 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(C(c3ccccc3)c3ccccc3)nc1-2.
What is the InChIKey of 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
The InChIKey is OTWPSMPDTHXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c28-23(29)16-30-21-13-7-12-20-19(21)14-15-22-25(20)27-26(31-22)24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,24H,14-16H2,(H,28,29).
What are the key properties of 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid?
2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid has a molecular weight of 427.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzhydryl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid is sourced from PubChem (CID 18471097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).