ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane

C21H34N2O4S — CID 178143985

IUPACethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane
SMILESC1CCOC1.CC.CC.[H]/N=C(\SC)c1cc(OCc2ccc(OC)cc2)no1
InChIInChI=1S/C13H14N2O3S.C4H8O.2C2H6/c1-16-10-5-3-9(4-6-10)8-17-12-7-11(18-15-12)13(14)19-2;1-2-4-5-3-1;2*1-2/h3-7,14H,8H2,1-2H3;1-4H2;2*1-2H3/b14-13-;;;
InChIKeyAUCFJAXFFONXIQ-JRYLAINFSA-N
MW410.58 g/mol
LogP5.80
Rot. Bonds5

About ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane

ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane (PubChem CID 178143985) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane.

Molecular Properties

Compound Nameethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane
PubChem CID178143985
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Nameethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane
SMILESC1CCOC1.CC.CC.[H]/N=C(\SC)c1cc(OCc2ccc(OC)cc2)no1
InChIInChI=1S/C13H14N2O3S.C4H8O.2C2H6/c1-16-10-5-3-9(4-6-10)8-17-12-7-11(18-15-12)13(14)19-2;1-2-4-5-3-1;2*1-2/h3-7,14H,8H2,1-2H3;1-4H2;2*1-2H3/b14-13-;;;
InChIKeyAUCFJAXFFONXIQ-JRYLAINFSA-N
XLogP5.80
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane 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

3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboxamide
CID 68516644
methyl 3-[(4-methoxyphenyl)methoxy]-N-(4-methyloxolan-3-yl)-1,2-oxazole-5-carboximidothioate
CID 178144090
methyl N-(4,4-dimethyloxolan-3-yl)-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;propane
CID 178143881
3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
CID 178143927
3-[(4-methoxyphenyl)methoxy]-5-(2H-tetrazol-5-yl)-1,2-oxazole
CID 68558066
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
3-methoxy-N-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 90573837
4-[3,5-bis[[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]oxane
CID 88579684
2-[(4-methoxyphenyl)methoxy]azete
CID 70424831
4-methoxy-2-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 81300051
methyl (2S)-1-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]pyrrolidine-2-carboxylate
CID 156749567
methyl 2-chloro-4-methoxybenzenecarboximidothioate
CID 116827909

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane?
The IUPAC name of ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane (CID 178143985) is ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane.
What is the SMILES notation for ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane?
The canonical SMILES for ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane is C1CCOC1.CC.CC.[H]/N=C(\SC)c1cc(OCc2ccc(OC)cc2)no1.
What is the InChIKey of ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane?
The InChIKey is AUCFJAXFFONXIQ-JRYLAINFSA-N. The full InChI is InChI=1S/C13H14N2O3S.C4H8O.2C2H6/c1-16-10-5-3-9(4-6-10)8-17-12-7-11(18-15-12)13(14)19-2;1-2-4-5-3-1;2*1-2/h3-7,14H,8H2,1-2H3;1-4H2;2*1-2H3/b14-13-;;;.
What are the key properties of ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane?
ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane has a molecular weight of 410.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carboximidothioate;oxolane is sourced from PubChem (CID 178143985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).