[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C20H15F2N3O6S2 — CID 2636716

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C20H15F2N3O6S2/c1-11-10-32-20(23-11)33-16-7-6-12(25(28)29)8-13(16)18(27)30-9-17(26)24-14-4-2-3-5-15(14)31-19(21)22/h2-8,10,19H,9H2,1H3,(H,24,26)
InChIKeyHCOPTJNNJGLRQR-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.91
Rot. Bonds9

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 2636716) has the molecular formula C20H15F2N3O6S2 and a molecular weight of 495.49 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID2636716
Molecular FormulaC20H15F2N3O6S2
Molecular Weight495.49 g/mol
Exact Mass495.04
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C20H15F2N3O6S2/c1-11-10-32-20(23-11)33-16-7-6-12(25(28)29)8-13(16)18(27)30-9-17(26)24-14-4-2-3-5-15(14)31-19(21)22/h2-8,10,19H,9H2,1H3,(H,24,26)
InChIKeyHCOPTJNNJGLRQR-UHFFFAOYSA-N
XLogP4.91
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.91
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-(Butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 5187438
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 3992653
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2472632
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2476707
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2480295
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637550
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637554
[2-[(2,2-Difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 16252867
2-(2-Fluorophenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16278951
[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607030
(2-Ethyl-1,3-thiazol-4-yl)methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 17512294
[1-Oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 22109756

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 2636716) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)Nc2ccccc2OC(F)F)n1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is HCOPTJNNJGLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O6S2/c1-11-10-32-20(23-11)33-16-7-6-12(25(28)29)8-13(16)18(27)30-9-17(26)24-14-4-2-3-5-15(14)31-19(21)22/h2-8,10,19H,9H2,1H3,(H,24,26).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 495.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 2636716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).