[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

C20H20N2O3S2 — CID 8976903

IUPAC[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H20N2O3S2/c1-12(2)14-7-4-5-8-15(14)21-18(23)13(3)25-20(24)16-11-27-19(22-16)17-9-6-10-26-17/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyIAPTYCDTHLKRJI-CYBMUJFWSA-N
MW400.53 g/mol
LogP5.18
Rot. Bonds6

About [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 8976903) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
PubChem CID8976903
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H20N2O3S2/c1-12(2)14-7-4-5-8-15(14)21-18(23)13(3)25-20(24)16-11-27-19(22-16)17-9-6-10-26-17/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyIAPTYCDTHLKRJI-CYBMUJFWSA-N
XLogP5.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976815
(1-anilino-1-oxopropan-2-yl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402825
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8945925
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608507
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608619
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55490829
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310510
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[(2S)-1,1,1-trifluoropropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 95783677
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46458902
N-(2-ethylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9047021

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (CID 8976903) is [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is CC(C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc(-c2cccs2)n1.
What is the InChIKey of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is IAPTYCDTHLKRJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-12(2)14-7-4-5-8-15(14)21-18(23)13(3)25-20(24)16-11-27-19(22-16)17-9-6-10-26-17/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8976903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).