[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C16H14Cl3N3O5S — CID 42085510

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)no1
InChIInChI=1S/C16H14Cl3N3O5S/c1-8-2-13(22-27-8)21-15(24)6-28-7-16(25)26-5-14(23)20-12-4-10(18)9(17)3-11(12)19/h2-4H,5-7H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyCUVOFSZDVHAXGD-UHFFFAOYSA-N
MW466.73 g/mol
LogP3.80
Rot. Bonds8

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 42085510) has the molecular formula C16H14Cl3N3O5S and a molecular weight of 466.73 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID42085510
Molecular FormulaC16H14Cl3N3O5S
Molecular Weight466.73 g/mol
Exact Mass464.97
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)no1
InChIInChI=1S/C16H14Cl3N3O5S/c1-8-2-13(22-27-8)21-15(24)6-28-7-16(25)26-5-14(23)20-12-4-10(18)9(17)3-11(12)19/h2-4H,5-7H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyCUVOFSZDVHAXGD-UHFFFAOYSA-N
XLogP3.80
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.73
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543421
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)methylsulfanyl]acetate
CID 2571528
[2-(2-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543479
(2-anilino-2-oxoethyl) 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543447
[2-(4-methoxyanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7799323
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543321
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466768
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 27528947
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466774
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466784
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466714
(4-methylphenyl)methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 42085510) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)no1.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is CUVOFSZDVHAXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O5S/c1-8-2-13(22-27-8)21-15(24)6-28-7-16(25)26-5-14(23)20-12-4-10(18)9(17)3-11(12)19/h2-4H,5-7H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 466.73 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 42085510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).