[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C20H16FN3O5S2 — CID 2413875

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16FN3O5S2/c1-12-11-30-20(23-12)31-17-7-4-14(8-16(17)24(27)28)19(26)29-10-18(25)22-9-13-2-5-15(21)6-3-13/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyFEEVNADZANUOGL-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.12
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2413875) has the molecular formula C20H16FN3O5S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID2413875
Molecular FormulaC20H16FN3O5S2
Molecular Weight461.50 g/mol
Exact Mass461.05
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16FN3O5S2/c1-12-11-30-20(23-12)31-17-7-4-14(8-16(17)24(27)28)19(26)29-10-18(25)22-9-13-2-5-15(21)6-3-13/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyFEEVNADZANUOGL-UHFFFAOYSA-N
XLogP4.12
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 3917248
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 4850415
[2-(Butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 5187438
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2507544
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 3992653
2-(2-Hydroxyethylamino)-5-nitrobenzoic acid [2-[2-(2-methylanilino)-2-oxoethyl]-4-thiazolyl]methyl ester
CID 16289749
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2472632
[2-(2-Methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4016399
Methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate
CID 87804353
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 2413875) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is FEEVNADZANUOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S2/c1-12-11-30-20(23-12)31-17-7-4-14(8-16(17)24(27)28)19(26)29-10-18(25)22-9-13-2-5-15(21)6-3-13/h2-8,11H,9-10H2,1H3,(H,22,25).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 461.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2413875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).