ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate

C19H19NO5S — CID 67907081

IUPACethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19NO5S/c1-2-23-18(22)13-7-9-15(10-8-13)24-11-14(21)12-26-19-20-16-5-3-4-6-17(16)25-19/h3-10,14,21H,2,11-12H2,1H3
InChIKeyMDGKSSVKGMAIKJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.54
Rot. Bonds8

About ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate

ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate (PubChem CID 67907081) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
PubChem CID67907081
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Nameethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19NO5S/c1-2-23-18(22)13-7-9-15(10-8-13)24-11-14(21)12-26-19-20-16-5-3-4-6-17(16)25-19/h3-10,14,21H,2,11-12H2,1H3
InChIKeyMDGKSSVKGMAIKJ-UHFFFAOYSA-N
XLogP3.54
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]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

1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
1-[4-(3-benzo[f][1,3]benzoxazol-2-ylsulfanyl-2-hydroxypropoxy)phenyl]-3-methylbutan-1-one
CID 67803955
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 4-[4-(1,3-benzoxazol-2-ylsulfanyl)phthalazin-1-yl]benzoate
CID 23800005
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 24579753
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4784350
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543
ethyl 4-[(2R)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30009390
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate (CID 67907081) is ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate?
The InChIKey is MDGKSSVKGMAIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-2-23-18(22)13-7-9-15(10-8-13)24-11-14(21)12-26-19-20-16-5-3-4-6-17(16)25-19/h3-10,14,21H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate?
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate has a molecular weight of 373.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 67907081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).