[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C18H17ClN4O3S — CID 7954452

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)s1
InChIInChI=1S/C18H17ClN4O3S/c1-10-17(27-11(2)20-10)18(25)26-9-16(24)21-15-8-14(22-23(15)3)12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyLLVVYYKBWJYTFL-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.61
Rot. Bonds5

About [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7954452) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7954452
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)s1
InChIInChI=1S/C18H17ClN4O3S/c1-10-17(27-11(2)20-10)18(25)26-9-16(24)21-15-8-14(22-23(15)3)12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyLLVVYYKBWJYTFL-UHFFFAOYSA-N
XLogP3.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7797570
[2-(3,5-dichloroanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469411
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469412
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759291
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065198
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954887
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55480914
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529166
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954932
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469323
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55552677
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469395

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7954452) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)s1.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is LLVVYYKBWJYTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-10-17(27-11(2)20-10)18(25)26-9-16(24)21-15-8-14(22-23(15)3)12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,24).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).