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

C19H12F3N3O5S2 — CID 2480295

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H12F3N3O5S2/c1-9-8-31-19(23-9)32-14-5-2-10(6-13(14)25(28)29)18(27)30-7-15(26)24-12-4-3-11(20)16(21)17(12)22/h2-6,8H,7H2,1H3,(H,24,26)
InChIKeyYOXCPGYSHXIVEN-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.72
Rot. Bonds7

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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2480295) has the molecular formula C19H12F3N3O5S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID2480295
Molecular FormulaC19H12F3N3O5S2
Molecular Weight483.45 g/mol
Exact Mass483.02
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H12F3N3O5S2/c1-9-8-31-19(23-9)32-14-5-2-10(6-13(14)25(28)29)18(27)30-7-15(26)24-12-4-3-11(20)16(21)17(12)22/h2-6,8H,7H2,1H3,(H,24,26)
InChIKeyYOXCPGYSHXIVEN-UHFFFAOYSA-N
XLogP4.72
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 2480295) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is YOXCPGYSHXIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5S2/c1-9-8-31-19(23-9)32-14-5-2-10(6-13(14)25(28)29)18(27)30-7-15(26)24-12-4-3-11(20)16(21)17(12)22/h2-6,8H,7H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 483.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2480295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).