(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

C16H17NO4S — CID 67827424

IUPAC(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C16H17NO4S/c1-10-14(11(2)21-17-10)9-22-15-7-5-4-6-12(15)13(8-20-3)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b13-8+
InChIKeyFEXXOLOAIOYARQ-MDWZMJQESA-N
MW319.38 g/mol
LogP3.66
Rot. Bonds6

About (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67827424) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID67827424
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C16H17NO4S/c1-10-14(11(2)21-17-10)9-22-15-7-5-4-6-12(15)13(8-20-3)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b13-8+
InChIKeyFEXXOLOAIOYARQ-MDWZMJQESA-N
XLogP3.66
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827593
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 134022129
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 78814232

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (CID 67827424) is (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1SCc1c(C)noc1C.
What is the InChIKey of (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is FEXXOLOAIOYARQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-14(11(2)21-17-10)9-22-15-7-5-4-6-12(15)13(8-20-3)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/b13-8+.
What are the key properties of (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67827424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).