[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C18H13F2N3O7S — CID 55476171

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H13F2N3O7S/c19-17(20)31-14-4-2-1-3-11(14)21-15(24)9-29-16(25)8-22-12-6-5-10(23(27)28)7-13(12)30-18(22)26/h1-7,17H,8-9H2,(H,21,24)
InChIKeyLCRIYAZSWSTJNW-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.00
Rot. Bonds8

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 55476171) has the molecular formula C18H13F2N3O7S and a molecular weight of 453.38 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID55476171
Molecular FormulaC18H13F2N3O7S
Molecular Weight453.38 g/mol
Exact Mass453.04
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H13F2N3O7S/c19-17(20)31-14-4-2-1-3-11(14)21-15(24)9-29-16(25)8-22-12-6-5-10(23(27)28)7-13(12)30-18(22)26/h1-7,17H,8-9H2,(H,21,24)
InChIKeyLCRIYAZSWSTJNW-UHFFFAOYSA-N
XLogP3.00
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 16595342
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678
N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 4855282
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401470
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55367655
N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55764460
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 55476171) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is O=C(COC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is LCRIYAZSWSTJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O7S/c19-17(20)31-14-4-2-1-3-11(14)21-15(24)9-29-16(25)8-22-12-6-5-10(23(27)28)7-13(12)30-18(22)26/h1-7,17H,8-9H2,(H,21,24).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 453.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).