[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C14H15ClN2O4S — CID 8776699

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1Cl
InChIInChI=1S/C14H15ClN2O4S/c1-9-2-3-10(6-11(9)15)16-12(18)8-21-13(19)7-17-4-5-22-14(17)20/h2-3,6H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyVHKMYFHSLDYUFN-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.30
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 8776699) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID8776699
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1Cl
InChIInChI=1S/C14H15ClN2O4S/c1-9-2-3-10(6-11(9)15)16-12(18)8-21-13(19)7-17-4-5-22-14(17)20/h2-3,6H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyVHKMYFHSLDYUFN-UHFFFAOYSA-N
XLogP2.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 8776699) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is Cc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is VHKMYFHSLDYUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-9-2-3-10(6-11(9)15)16-12(18)8-21-13(19)7-17-4-5-22-14(17)20/h2-3,6H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 342.80 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 8776699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).