methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate

C18H23ClN2O4S — CID 3594517

IUPACmethyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
SMILESCOC(=O)C(CCCCN1C(=O)CSC1c1ccccc1Cl)NC(C)=O
InChIInChI=1S/C18H23ClN2O4S/c1-12(22)20-15(18(24)25-2)9-5-6-10-21-16(23)11-26-17(21)13-7-3-4-8-14(13)19/h3-4,7-8,15,17H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyOFGFXIPIZVIZIE-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.76
Rot. Bonds8

About methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate

methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 3594517) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
PubChem CID3594517
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
SMILESCOC(=O)C(CCCCN1C(=O)CSC1c1ccccc1Cl)NC(C)=O
InChIInChI=1S/C18H23ClN2O4S/c1-12(22)20-15(18(24)25-2)9-5-6-10-21-16(23)11-26-17(21)13-7-3-4-8-14(13)19/h3-4,7-8,15,17H,5-6,9-11H2,1-2H3,(H,20,22)
InChIKeyOFGFXIPIZVIZIE-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate (CID 3594517) is methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate is COC(=O)C(CCCCN1C(=O)CSC1c1ccccc1Cl)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is OFGFXIPIZVIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-12(22)20-15(18(24)25-2)9-5-6-10-21-16(23)11-26-17(21)13-7-3-4-8-14(13)19/h3-4,7-8,15,17H,5-6,9-11H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate?
methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 398.91 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-6-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 3594517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).