methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate

C20H19BrN2O4S — CID 170592351

IUPACmethyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate
SMILESCOC(=O)c1cc(CBr)ccc1-c1ccccc1SN(O)c1noc(C)c1C
InChIInChI=1S/C20H19BrN2O4S/c1-12-13(2)27-22-19(12)23(25)28-18-7-5-4-6-16(18)15-9-8-14(11-21)10-17(15)20(24)26-3/h4-10,25H,11H2,1-3H3
InChIKeyMCZAUALEXNRXJO-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.54
Rot. Bonds6

About methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate

methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate (PubChem CID 170592351) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate
PubChem CID170592351
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Namemethyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate
SMILESCOC(=O)c1cc(CBr)ccc1-c1ccccc1SN(O)c1noc(C)c1C
InChIInChI=1S/C20H19BrN2O4S/c1-12-13(2)27-22-19(12)23(25)28-18-7-5-4-6-16(18)15-9-8-14(11-21)10-17(15)20(24)26-3/h4-10,25H,11H2,1-3H3
InChIKeyMCZAUALEXNRXJO-UHFFFAOYSA-N
XLogP5.54
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-propoxybenzoate
CID 170592275
ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
CID 91239065
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
CID 170592192
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
CID 170592372
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
CID 170592334
methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
CID 57187661
methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
CID 54394913
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate (CID 170592351) is methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate is COC(=O)c1cc(CBr)ccc1-c1ccccc1SN(O)c1noc(C)c1C.
What is the InChIKey of methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate?
The InChIKey is MCZAUALEXNRXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-12-13(2)27-22-19(12)23(25)28-18-7-5-4-6-16(18)15-9-8-14(11-21)10-17(15)20(24)26-3/h4-10,25H,11H2,1-3H3.
What are the key properties of methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate?
methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate has a molecular weight of 463.35 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoate is sourced from PubChem (CID 170592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).