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

C16H16Cl2N2O4S — CID 8007402

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O4S/c1-10-9-25-16(23)20(10)5-4-15(22)24-8-14(21)19-7-11-2-3-12(17)6-13(11)18/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,21)
InChIKeyCBJOKCSZTCGPEH-UHFFFAOYSA-N
MW403.29 g/mol
LogP2.77
Rot. Bonds7

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

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 8007402) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID8007402
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O4S/c1-10-9-25-16(23)20(10)5-4-15(22)24-8-14(21)19-7-11-2-3-12(17)6-13(11)18/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,21)
InChIKeyCBJOKCSZTCGPEH-UHFFFAOYSA-N
XLogP2.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(Benzylamino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 16278239
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24687199
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687704
[2-(Benzylamino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 25612275
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518931
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 28107925
2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide
CID 89181574
[2-[[3-[(2-Chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate
CID 7197623
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidopropanoate
CID 7197668
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602206
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631878
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631915

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 8007402) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is CBJOKCSZTCGPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-10-9-25-16(23)20(10)5-4-15(22)24-8-14(21)19-7-11-2-3-12(17)6-13(11)18/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,21).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 403.29 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 8007402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).