[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C18H17ClN2O4S — CID 7806440

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-12(26-15-5-3-2-4-6-15)18(24)25-11-16(22)20-21-17(23)13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyQQBSQFBFDJUUNJ-LBPRGKRZSA-N
MW392.86 g/mol
LogP2.83
Rot. Bonds6

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806440) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806440
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-12(26-15-5-3-2-4-6-15)18(24)25-11-16(22)20-21-17(23)13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyQQBSQFBFDJUUNJ-LBPRGKRZSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylpropanoate
CID 7782405
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806440) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is QQBSQFBFDJUUNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-12(26-15-5-3-2-4-6-15)18(24)25-11-16(22)20-21-17(23)13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 392.86 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).