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

C25H30N2O5S — CID 91239065

IUPACethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OCC)ccc1-c1ccccc1SN(COC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O5S/c1-6-30-15-20-14-19(25(28)31-7-2)12-13-21(20)22-10-8-9-11-23(22)33-27(16-29-5)24-17(3)18(4)32-26-24/h8-14H,6-7,15-16H2,1-5H3
InChIKeyCIBAGJLRXXPYOQ-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.79
Rot. Bonds11

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

ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate (PubChem CID 91239065) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
PubChem CID91239065
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nameethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OCC)ccc1-c1ccccc1SN(COC)c1noc(C)c1C
InChIInChI=1S/C25H30N2O5S/c1-6-30-15-20-14-19(25(28)31-7-2)12-13-21(20)22-10-8-9-11-23(22)33-27(16-29-5)24-17(3)18(4)32-26-24/h8-14H,6-7,15-16H2,1-5H3
InChIKeyCIBAGJLRXXPYOQ-UHFFFAOYSA-N
XLogP5.79
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate?
The IUPAC name of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate (CID 91239065) is ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate.
What is the SMILES notation for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate?
The canonical SMILES for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate is CCOCc1cc(C(=O)OCC)ccc1-c1ccccc1SN(COC)c1noc(C)c1C.
What is the InChIKey of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate?
The InChIKey is CIBAGJLRXXPYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-6-30-15-20-14-19(25(28)31-7-2)12-13-21(20)22-10-8-9-11-23(22)33-27(16-29-5)24-17(3)18(4)32-26-24/h8-14H,6-7,15-16H2,1-5H3.
What are the key properties of ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate?
ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate has a molecular weight of 470.59 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate is sourced from PubChem (CID 91239065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).