[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H17ClN2O4S — CID 8954492

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-7-8-24-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeyNFGQNIAIOQASQD-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.01
Rot. Bonds7

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 8954492) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID8954492
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-7-8-24-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,20)
InChIKeyNFGQNIAIOQASQD-UHFFFAOYSA-N
XLogP3.01
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18197231
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9259359
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 8860404
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549232
[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682165
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 8954492) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is NFGQNIAIOQASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-10-15(11(2)23-19-10)16(21)22-9-14(20)18-7-8-24-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,20).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8954492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).