4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline

C15H14N2O2S — CID 79148078

IUPAC4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2cc(-c3ccco3)on2)ccc1N
InChIInChI=1S/C15H14N2O2S/c1-10-7-12(4-5-13(10)16)20-9-11-8-15(19-17-11)14-3-2-6-18-14/h2-8H,9,16H2,1H3
InChIKeyMKSDDZCYICWIBF-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.12
Rot. Bonds4

About 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline

4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline (PubChem CID 79148078) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
PubChem CID79148078
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2cc(-c3ccco3)on2)ccc1N
InChIInChI=1S/C15H14N2O2S/c1-10-7-12(4-5-13(10)16)20-9-11-8-15(19-17-11)14-3-2-6-18-14/h2-8H,9,16H2,1H3
InChIKeyMKSDDZCYICWIBF-UHFFFAOYSA-N
XLogP4.12
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]phenol
CID 47298267
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine
CID 7060533
2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79148845
[5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630282
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 53398902
3-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole
CID 18098780
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-methylmethanamine
CID 7537518
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79134488
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9345632
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
CID 43241616
3-(benzylsulfanylmethyl)-5-(furan-2-yl)-1,2-oxazole
CID 112808354
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79148477

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The IUPAC name of 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline (CID 79148078) is 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The canonical SMILES for 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline is Cc1cc(SCc2cc(-c3ccco3)on2)ccc1N.
What is the InChIKey of 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The InChIKey is MKSDDZCYICWIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-7-12(4-5-13(10)16)20-9-11-8-15(19-17-11)14-3-2-6-18-14/h2-8H,9,16H2,1H3.
What are the key properties of 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline has a molecular weight of 286.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79148078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).