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

C26H20ClNO3S2 — CID 70117876

IUPAC2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(SC(c3ccccc3)c3ccccc3Cl)nc1-2
InChIInChI=1S/C26H20ClNO3S2/c27-20-11-5-4-9-19(20)25(16-7-2-1-3-8-16)33-26-28-24-18-10-6-12-21(31-15-23(29)30)17(18)13-14-22(24)32-26/h1-12,25H,13-15H2,(H,29,30)
InChIKeyZMCYVWSVXAMPHY-UHFFFAOYSA-N
MW494.04 g/mol
LogP6.91
Rot. Bonds7

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

2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (PubChem CID 70117876) has the molecular formula C26H20ClNO3S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
PubChem CID70117876
Molecular FormulaC26H20ClNO3S2
Molecular Weight494.04 g/mol
Exact Mass493.06
IUPAC Name2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCc1sc(SC(c3ccccc3)c3ccccc3Cl)nc1-2
InChIInChI=1S/C26H20ClNO3S2/c27-20-11-5-4-9-19(20)25(16-7-2-1-3-8-16)33-26-28-24-18-10-6-12-21(31-15-23(29)30)17(18)13-14-22(24)32-26/h1-12,25H,13-15H2,(H,29,30)
InChIKeyZMCYVWSVXAMPHY-UHFFFAOYSA-N
XLogP6.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1,2-diphenylethylsulfanyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 18471090
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-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470968
2-[(2-benzyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18471012
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
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
2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449032
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 70117424

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (CID 70117876) is 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCc1sc(SC(c3ccccc3)c3ccccc3Cl)nc1-2.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The InChIKey is ZMCYVWSVXAMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO3S2/c27-20-11-5-4-9-19(20)25(16-7-2-1-3-8-16)33-26-28-24-18-10-6-12-21(31-15-23(29)30)17(18)13-14-22(24)32-26/h1-12,25H,13-15H2,(H,29,30).
What are the key properties of 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid has a molecular weight of 494.04 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 70117876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).