[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C16H18Cl2N2O4S — CID 55442791

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CCN1CCSC1=O
InChIInChI=1S/C16H18Cl2N2O4S/c1-19(9-11-2-3-12(17)13(18)8-11)14(21)10-24-15(22)4-5-20-6-7-25-16(20)23/h2-3,8H,4-7,9-10H2,1H3
InChIKeyRTMVOXFGIMCUFR-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.05
Rot. Bonds7

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55442791) has the molecular formula C16H18Cl2N2O4S and a molecular weight of 405.30 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55442791
Molecular FormulaC16H18Cl2N2O4S
Molecular Weight405.30 g/mol
Exact Mass404.04
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CCN1CCSC1=O
InChIInChI=1S/C16H18Cl2N2O4S/c1-19(9-11-2-3-12(17)13(18)8-11)14(21)10-24-15(22)4-5-20-6-7-25-16(20)23/h2-3,8H,4-7,9-10H2,1H3
InChIKeyRTMVOXFGIMCUFR-UHFFFAOYSA-N
XLogP3.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 34653525
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55402455
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442754
N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64511251
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55743062
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064
N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 86990999
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 34959262
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
2-(1-aminocyclopentyl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 64685068

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55442791) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)CCN1CCSC1=O.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is RTMVOXFGIMCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4S/c1-19(9-11-2-3-12(17)13(18)8-11)14(21)10-24-15(22)4-5-20-6-7-25-16(20)23/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 405.30 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55442791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).