[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C15H17ClN2O4S — CID 46639453

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCN1CCSC1=O
InChIInChI=1S/C15H17ClN2O4S/c1-10-11(16)3-2-4-12(10)17-13(19)9-22-14(20)5-6-18-7-8-23-15(18)21/h2-4H,5-9H2,1H3,(H,17,19)
InChIKeyJLBDEIHYKOHSCK-UHFFFAOYSA-N
MW356.83 g/mol
LogP2.69
Rot. Bonds6

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 46639453) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID46639453
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCN1CCSC1=O
InChIInChI=1S/C15H17ClN2O4S/c1-10-11(16)3-2-4-12(10)17-13(19)9-22-14(20)5-6-18-7-8-23-15(18)21/h2-4H,5-9H2,1H3,(H,17,19)
InChIKeyJLBDEIHYKOHSCK-UHFFFAOYSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003461
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
N-(2,3-dimethylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9069845
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 46639453) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is Cc1c(Cl)cccc1NC(=O)COC(=O)CCN1CCSC1=O.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is JLBDEIHYKOHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-10-11(16)3-2-4-12(10)17-13(19)9-22-14(20)5-6-18-7-8-23-15(18)21/h2-4H,5-9H2,1H3,(H,17,19).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 356.83 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 46639453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).