methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate

C20H20N2O8S — CID 123635131

IUPACmethyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)C(SCCOCCNC(=O)Oc1ccccc1)=CC2O
InChIInChI=1S/C20H20N2O8S/c1-27-19(25)16-15-17(24)14(11-13(23)18(15)30-22-16)31-10-9-28-8-7-21-20(26)29-12-5-3-2-4-6-12/h2-6,11,13,23H,7-10H2,1H3,(H,21,26)
InChIKeyIIQQGORVVJFFHU-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.11
Rot. Bonds9

About methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate

methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate (PubChem CID 123635131) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
PubChem CID123635131
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Namemethyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)C(SCCOCCNC(=O)Oc1ccccc1)=CC2O
InChIInChI=1S/C20H20N2O8S/c1-27-19(25)16-15-17(24)14(11-13(23)18(15)30-22-16)31-10-9-28-8-7-21-20(26)29-12-5-3-2-4-6-12/h2-6,11,13,23H,7-10H2,1H3,(H,21,26)
InChIKeyIIQQGORVVJFFHU-UHFFFAOYSA-N
XLogP2.11
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate with MolForge

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Related Compounds

methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
CID 123344818
phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate
CID 123872898
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
phenyl N-(3-methoxypropyl)carbamate
CID 60636020
2-(phenoxycarbonylamino)ethyl methanesulfonate
CID 87999644
phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-(4-methoxybutyl)carbamate
CID 61073944
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
3-(phenoxycarbonylamino)propyl N-(3-hydroxypropyl)carbamate
CID 101097909
phenyl N-[2-(ethylamino)ethyl]carbamate
CID 62663322
(3-methoxypropylamino) phenyl carbonate
CID 142793744
(4-nitrosophenyl) N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 167089438

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The IUPAC name of methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate (CID 123635131) is methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate is COC(=O)c1noc2c1C(=O)C(SCCOCCNC(=O)Oc1ccccc1)=CC2O.
What is the InChIKey of methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The InChIKey is IIQQGORVVJFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-27-19(25)16-15-17(24)14(11-13(23)18(15)30-22-16)31-10-9-28-8-7-21-20(26)29-12-5-3-2-4-6-12/h2-6,11,13,23H,7-10H2,1H3,(H,21,26).
What are the key properties of methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-4-oxo-5-[2-[2-(phenoxycarbonylamino)ethoxy]ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 123635131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).