[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C19H17ClN2O4S — CID 8985273

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cc1noc2ccccc12)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-5-7-14(8-6-13)27-10-9-21-18(23)12-25-19(24)11-16-15-3-1-2-4-17(15)26-22-16/h1-8H,9-12H2,(H,21,23)
InChIKeyCNOQUHHBLHRYMQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.48
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985273) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985273
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cc1noc2ccccc12)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-5-7-14(8-6-13)27-10-9-21-18(23)12-25-19(24)11-16-15-3-1-2-4-17(15)26-22-16/h1-8H,9-12H2,(H,21,23)
InChIKeyCNOQUHHBLHRYMQ-UHFFFAOYSA-N
XLogP3.48
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.48
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-thiophen-2-ylacetate
CID 8861846
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 8860404
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954492
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7604285
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732
[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982625
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982857
2-(1,2-benzoxazol-3-yl)-N-[2-(3-chlorophenoxy)ethyl]acetamide
CID 47036473

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985273) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is O=C(COC(=O)Cc1noc2ccccc12)NCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is CNOQUHHBLHRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-5-7-14(8-6-13)27-10-9-21-18(23)12-25-19(24)11-16-15-3-1-2-4-17(15)26-22-16/h1-8H,9-12H2,(H,21,23).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 404.88 g/mol, XLogP of 3.48, 8 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] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).