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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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).