methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate

C20H18N2O4S — CID 53315383

IUPACmethyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1sc(/C(=N\O)c2ccccc2)cc1=O
InChIInChI=1S/C20H18N2O4S/c1-26-20(24)16(12-14-8-4-2-5-9-14)22-18(23)13-17(27-22)19(21-25)15-10-6-3-7-11-15/h2-11,13,16,25H,12H2,1H3/b21-19-
InChIKeyOJTMFYAHSPLTET-VZCXRCSSSA-N
MW382.44 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate

methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate (PubChem CID 53315383) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate
PubChem CID53315383
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1sc(/C(=N\O)c2ccccc2)cc1=O
InChIInChI=1S/C20H18N2O4S/c1-26-20(24)16(12-14-8-4-2-5-9-14)22-18(23)13-17(27-22)19(21-25)15-10-6-3-7-11-15/h2-11,13,16,25H,12H2,1H3/b21-19-
InChIKeyOJTMFYAHSPLTET-VZCXRCSSSA-N
XLogP3.09
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11781471
methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate (CID 53315383) is methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1sc(/C(=N\O)c2ccccc2)cc1=O.
What is the InChIKey of methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate?
The InChIKey is OJTMFYAHSPLTET-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-26-20(24)16(12-14-8-4-2-5-9-14)22-18(23)13-17(27-22)19(21-25)15-10-6-3-7-11-15/h2-11,13,16,25H,12H2,1H3/b21-19-.
What are the key properties of methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate?
methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate has a molecular weight of 382.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,2-thiazol-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 53315383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).