[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C13H12Cl2N2O4S — CID 9003461

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c14-8-2-1-3-9(12(8)15)16-10(18)7-21-11(19)6-17-4-5-22-13(17)20/h1-3H,4-7H2,(H,16,18)
InChIKeyPPPGQOIDLYXETG-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.64
Rot. Bonds5

About [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003461) has the molecular formula C13H12Cl2N2O4S and a molecular weight of 363.22 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003461
Molecular FormulaC13H12Cl2N2O4S
Molecular Weight363.22 g/mol
Exact Mass361.99
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c14-8-2-1-3-9(12(8)15)16-10(18)7-21-11(19)6-17-4-5-22-13(17)20/h1-3H,4-7H2,(H,16,18)
InChIKeyPPPGQOIDLYXETG-UHFFFAOYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.64
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-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003516
[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639453
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003458
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 24653661
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003621
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003515
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003529
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631888
N-[3-chloro-2-(dimethylamino)phenyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 46485457
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003620

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003461) is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(COC(=O)CN1CCSC1=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is PPPGQOIDLYXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4S/c14-8-2-1-3-9(12(8)15)16-10(18)7-21-11(19)6-17-4-5-22-13(17)20/h1-3H,4-7H2,(H,16,18).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 363.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).