[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate

C22H13FN2O5S2 — CID 2372454

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C22H13FN2O5S2/c23-15-8-5-13(6-9-15)18(26)12-30-21(27)14-7-10-20(17(11-14)25(28)29)32-22-24-16-3-1-2-4-19(16)31-22/h1-11H,12H2
InChIKeyBNZCZYBLGIDSAM-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.53
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate (PubChem CID 2372454) has the molecular formula C22H13FN2O5S2 and a molecular weight of 468.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate
PubChem CID2372454
Molecular FormulaC22H13FN2O5S2
Molecular Weight468.49 g/mol
Exact Mass468.02
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C22H13FN2O5S2/c23-15-8-5-13(6-9-15)18(26)12-30-21(27)14-7-10-20(17(11-14)25(28)29)32-22-24-16-3-1-2-4-19(16)31-22/h1-11H,12H2
InChIKeyBNZCZYBLGIDSAM-UHFFFAOYSA-N
XLogP5.53
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795591
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971907
2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
CID 3299493
1-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 1340440
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46610766

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate (CID 2372454) is [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate is O=C(COC(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate?
The InChIKey is BNZCZYBLGIDSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O5S2/c23-15-8-5-13(6-9-15)18(26)12-30-21(27)14-7-10-20(17(11-14)25(28)29)32-22-24-16-3-1-2-4-19(16)31-22/h1-11H,12H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate has a molecular weight of 468.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate is sourced from PubChem (CID 2372454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).