[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C20H16Cl2N2O3S2 — CID 16607035

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2O3S2/c1-12-23-14(10-28-12)11-29-18-5-3-2-4-15(18)20(26)27-9-19(25)24-13-6-7-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,24,25)
InChIKeyCTBBUWKKYOMYTB-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.85
Rot. Bonds7

About [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16607035) has the molecular formula C20H16Cl2N2O3S2 and a molecular weight of 467.40 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16607035
Molecular FormulaC20H16Cl2N2O3S2
Molecular Weight467.40 g/mol
Exact Mass466.00
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C20H16Cl2N2O3S2/c1-12-23-14(10-28-12)11-29-18-5-3-2-4-15(18)20(26)27-9-19(25)24-13-6-7-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,24,25)
InChIKeyCTBBUWKKYOMYTB-UHFFFAOYSA-N
XLogP5.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46508388
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612699
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31305749
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612707
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55505779
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612685
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612698
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612688
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607082
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55581134
N-(4-methyl-3-sulfamoylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46519402

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16607035) is [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is CTBBUWKKYOMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S2/c1-12-23-14(10-28-12)11-29-18-5-3-2-4-15(18)20(26)27-9-19(25)24-13-6-7-16(21)17(22)8-13/h2-8,10H,9,11H2,1H3,(H,24,25).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 467.40 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16607035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).