[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C21H20N2O4S — CID 8618027

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c1-13(20(24)23-16-10-7-11-17(12-16)26-3)27-21(25)19-18(22-14(2)28-19)15-8-5-4-6-9-15/h4-13H,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyDYHVUZFCSMSGHU-ZDUSSCGKSA-N
MW396.47 g/mol
LogP4.31
Rot. Bonds6

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618027) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618027
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c1-13(20(24)23-16-10-7-11-17(12-16)26-3)27-21(25)19-18(22-14(2)28-19)15-8-5-4-6-9-15/h4-13H,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyDYHVUZFCSMSGHU-ZDUSSCGKSA-N
XLogP4.31
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617755
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618547
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618507
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666336
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618352
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954734
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618549
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634659

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618027) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is DYHVUZFCSMSGHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13(20(24)23-16-10-7-11-17(12-16)26-3)27-21(25)19-18(22-14(2)28-19)15-8-5-4-6-9-15/h4-13H,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).