[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C20H14F3N3O6S2 — CID 2472632

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H14F3N3O6S2/c1-11-10-33-19(24-11)34-16-7-2-12(8-15(16)26(29)30)18(28)31-9-17(27)25-13-3-5-14(6-4-13)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyDUAOXTLCFIVSNQ-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.21
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2472632) has the molecular formula C20H14F3N3O6S2 and a molecular weight of 513.48 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID2472632
Molecular FormulaC20H14F3N3O6S2
Molecular Weight513.48 g/mol
Exact Mass513.03
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H14F3N3O6S2/c1-11-10-33-19(24-11)34-16-7-2-12(8-15(16)26(29)30)18(28)31-9-17(27)25-13-3-5-14(6-4-13)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,25,27)
InChIKeyDUAOXTLCFIVSNQ-UHFFFAOYSA-N
XLogP5.21
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.21
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-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 3992653
Tert-butyl 2-[[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 67398624
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2413875
[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-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636716
[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-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678098
[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-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16567114
[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-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 2472632) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is DUAOXTLCFIVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6S2/c1-11-10-33-19(24-11)34-16-7-2-12(8-15(16)26(29)30)18(28)31-9-17(27)25-13-3-5-14(6-4-13)32-20(21,22)23/h2-8,10H,9H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 513.48 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2472632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).