methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate

C13H14N2O3S — CID 106921495

IUPACmethyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cc(Sc2nc(C)co2)cc(C)c1N
InChIInChI=1S/C13H14N2O3S/c1-7-4-9(19-13-15-8(2)6-18-13)5-10(11(7)14)12(16)17-3/h4-6H,14H2,1-3H3
InChIKeyCSSCGYPNMXCCSE-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate

methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate (PubChem CID 106921495) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
PubChem CID106921495
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cc(Sc2nc(C)co2)cc(C)c1N
InChIInChI=1S/C13H14N2O3S/c1-7-4-9(19-13-15-8(2)6-18-13)5-10(11(7)14)12(16)17-3/h4-6H,14H2,1-3H3
InChIKeyCSSCGYPNMXCCSE-UHFFFAOYSA-N
XLogP2.81
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate with MolForge

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Related Compounds

4-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921147
2-Amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921185
Ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106924110
Methyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924132
Ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924142
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924148
Methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924160
Ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924169
Methyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 113893719
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 113893726
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 113893733
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921171

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The IUPAC name of methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate (CID 106921495) is methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate is COC(=O)c1cc(Sc2nc(C)co2)cc(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The InChIKey is CSSCGYPNMXCCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7-4-9(19-13-15-8(2)6-18-13)5-10(11(7)14)12(16)17-3/h4-6H,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate has a molecular weight of 278.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 106921495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).