3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide

C16H19N3O5S — CID 154442351

IUPAC3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide
SMILES[H]/N=C/C(C(=O)NC)=C(O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C
InChIInChI=1S/C16H19N3O5S/c1-9-10(15(20)11(8-17)16(21)18-2)4-5-13(25(3,22)23)14(9)12-6-7-24-19-12/h4-5,8,17,20H,6-7H2,1-3H3,(H,18,21)/b15-11?,17-8+
InChIKeyBZWKLCFRKZPELE-RFCAGVDVSA-N
MW365.41 g/mol
LogP1.19
Rot. Bonds5

About 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide

3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide (PubChem CID 154442351) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide
PubChem CID154442351
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide
SMILES[H]/N=C/C(C(=O)NC)=C(O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C
InChIInChI=1S/C16H19N3O5S/c1-9-10(15(20)11(8-17)16(21)18-2)4-5-13(25(3,22)23)14(9)12-6-7-24-19-12/h4-5,8,17,20H,6-7H2,1-3H3,(H,18,21)/b15-11?,17-8+
InChIKeyBZWKLCFRKZPELE-RFCAGVDVSA-N
XLogP1.19
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide?
The IUPAC name of 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide (CID 154442351) is 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide.
What is the SMILES notation for 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide?
The canonical SMILES for 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide is [H]/N=C/C(C(=O)NC)=C(O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C.
What is the InChIKey of 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide?
The InChIKey is BZWKLCFRKZPELE-RFCAGVDVSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-9-10(15(20)11(8-17)16(21)18-2)4-5-13(25(3,22)23)14(9)12-6-7-24-19-12/h4-5,8,17,20H,6-7H2,1-3H3,(H,18,21)/b15-11?,17-8+.
What are the key properties of 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide?
3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide has a molecular weight of 365.41 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-3-hydroxy-2-methanimidoyl-N-methylprop-2-enamide is sourced from PubChem (CID 154442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).