[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C23H23ClN2O3S — CID 46827269

IUPAC[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-13(2)18-10-5-7-14(3)20(18)26-21(27)15(4)29-23(28)19-12-30-22(25-19)16-8-6-9-17(24)11-16/h5-13,15H,1-4H3,(H,26,27)
InChIKeyBVKCOCUCJSOCFH-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.08
Rot. Bonds6

About [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46827269) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46827269
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H23ClN2O3S/c1-13(2)18-10-5-7-14(3)20(18)26-21(27)15(4)29-23(28)19-12-30-22(25-19)16-8-6-9-17(24)11-16/h5-13,15H,1-4H3,(H,26,27)
InChIKeyBVKCOCUCJSOCFH-UHFFFAOYSA-N
XLogP6.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827293
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55393172
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55392939
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951150
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 46825687
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46827269) is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BVKCOCUCJSOCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-13(2)18-10-5-7-14(3)20(18)26-21(27)15(4)29-23(28)19-12-30-22(25-19)16-8-6-9-17(24)11-16/h5-13,15H,1-4H3,(H,26,27).
What are the key properties of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).