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

C14H16N2O3S — CID 106924173

IUPACethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1ccc(Sc2nc(C)c(C)o2)c(N)c1
InChIInChI=1S/C14H16N2O3S/c1-4-18-13(17)10-5-6-12(11(15)7-10)20-14-16-8(2)9(3)19-14/h5-7H,4,15H2,1-3H3
InChIKeyLQSGTPHTBATEBS-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate (PubChem CID 106924173) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
PubChem CID106924173
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1ccc(Sc2nc(C)c(C)o2)c(N)c1
InChIInChI=1S/C14H16N2O3S/c1-4-18-13(17)10-5-6-12(11(15)7-10)20-14-16-8(2)9(3)19-14/h5-7H,4,15H2,1-3H3
InChIKeyLQSGTPHTBATEBS-UHFFFAOYSA-N
XLogP3.20
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylbenzamide
CID 106921684
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
CID 61305432
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate (CID 106924173) is ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate is CCOC(=O)c1ccc(Sc2nc(C)c(C)o2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The InChIKey is LQSGTPHTBATEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-18-13(17)10-5-6-12(11(15)7-10)20-14-16-8(2)9(3)19-14/h5-7H,4,15H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate has a molecular weight of 292.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 106924173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).