[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C19H13Cl3N2O3S — CID 46827293

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c1-10(17(25)23-14-7-3-6-13(21)16(14)22)27-19(26)15-9-28-18(24-15)11-4-2-5-12(20)8-11/h2-10H,1H3,(H,23,25)
InChIKeyICULKRIMCKMTBE-UHFFFAOYSA-N
MW455.75 g/mol
LogP5.95
Rot. Bonds5

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46827293) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46827293
Molecular FormulaC19H13Cl3N2O3S
Molecular Weight455.75 g/mol
Exact Mass453.97
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c1-10(17(25)23-14-7-3-6-13(21)16(14)22)27-19(26)15-9-28-18(24-15)11-4-2-5-12(20)8-11/h2-10H,1H3,(H,23,25)
InChIKeyICULKRIMCKMTBE-UHFFFAOYSA-N
XLogP5.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55392939
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55393172
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827269
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976815
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442490
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605270
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442466
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46827293) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ICULKRIMCKMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c1-10(17(25)23-14-7-3-6-13(21)16(14)22)27-19(26)15-9-28-18(24-15)11-4-2-5-12(20)8-11/h2-10H,1H3,(H,23,25).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 455.75 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).