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

C26H20N2O5S2 — CID 70117424

IUPAC2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC(SCc1ccccc1)c1sc(-c3ccc([N+](=O)[O-])cc3)nc1-2
InChIInChI=1S/C26H20N2O5S2/c29-23(30)14-33-21-8-4-7-19-20(21)13-22(34-15-16-5-2-1-3-6-16)25-24(19)27-26(35-25)17-9-11-18(12-10-17)28(31)32/h1-12,22H,13-15H2,(H,29,30)
InChIKeyVXCRXEXZAYWZIO-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.38
Rot. Bonds8

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

2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (PubChem CID 70117424) has the molecular formula C26H20N2O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
PubChem CID70117424
Molecular FormulaC26H20N2O5S2
Molecular Weight504.59 g/mol
Exact Mass504.08
IUPAC Name2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC(SCc1ccccc1)c1sc(-c3ccc([N+](=O)[O-])cc3)nc1-2
InChIInChI=1S/C26H20N2O5S2/c29-23(30)14-33-21-8-4-7-19-20(21)13-22(34-15-16-5-2-1-3-6-16)25-24(19)27-26(35-25)17-9-11-18(12-10-17)28(31)32/h1-12,22H,13-15H2,(H,29,30)
InChIKeyVXCRXEXZAYWZIO-UHFFFAOYSA-N
XLogP6.38
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
3-nitro-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 5089126
2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
N-(3-nitrophenyl)-2-(2-phenylphenoxy)acetamide
CID 7779991
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-benzhydrylsulfonyl-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl)oxy]acetic acid
CID 18470968
2-[[5-[[4-(3-nitrophenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633413
3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
CID 2817496
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid (CID 70117424) is 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CC(SCc1ccccc1)c1sc(-c3ccc([N+](=O)[O-])cc3)nc1-2.
What is the InChIKey of 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
The InChIKey is VXCRXEXZAYWZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S2/c29-23(30)14-33-21-8-4-7-19-20(21)13-22(34-15-16-5-2-1-3-6-16)25-24(19)27-26(35-25)17-9-11-18(12-10-17)28(31)32/h1-12,22H,13-15H2,(H,29,30).
What are the key properties of 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid?
2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid has a molecular weight of 504.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzylsulfanyl-2-(4-nitrophenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 70117424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).