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

C20H14ClN3O3S — CID 55392939

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H14ClN3O3S/c1-12(18(25)23-16-8-3-2-5-14(16)10-22)27-20(26)17-11-28-19(24-17)13-6-4-7-15(21)9-13/h2-9,11-12H,1H3,(H,23,25)
InChIKeyCMJJDHHTLFTGDW-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.52
Rot. Bonds5

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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 55392939) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID55392939
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H14ClN3O3S/c1-12(18(25)23-16-8-3-2-5-14(16)10-22)27-20(26)17-11-28-19(24-17)13-6-4-7-15(21)9-13/h2-9,11-12H,1H3,(H,23,25)
InChIKeyCMJJDHHTLFTGDW-UHFFFAOYSA-N
XLogP4.52
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827293
[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
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46792677
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 2943952
(2S)-2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 894651
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442490
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659561

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 55392939) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2cccc(Cl)c2)n1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CMJJDHHTLFTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-12(18(25)23-16-8-3-2-5-14(16)10-22)27-20(26)17-11-28-19(24-17)13-6-4-7-15(21)9-13/h2-9,11-12H,1H3,(H,23,25).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55392939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).