2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline

C19H20N2O4S — CID 58712048

IUPAC2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O4S/c1-22-15-8-12(9-16(23-2)19(15)24-3)18-13(10-25-21-18)11-5-6-17(26-4)14(20)7-11/h5-10H,20H2,1-4H3
InChIKeySQADVZZWVOEVMJ-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.34
Rot. Bonds6

About 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline

2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline (PubChem CID 58712048) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
PubChem CID58712048
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H20N2O4S/c1-22-15-8-12(9-16(23-2)19(15)24-3)18-13(10-25-21-18)11-5-6-17(26-4)14(20)7-11/h5-10H,20H2,1-4H3
InChIKeySQADVZZWVOEVMJ-UHFFFAOYSA-N
XLogP4.34
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?
The IUPAC name of 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline (CID 58712048) is 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline.
What is the SMILES notation for 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?
The canonical SMILES for 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline is COc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(OC)c1OC.
What is the InChIKey of 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?
The InChIKey is SQADVZZWVOEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-22-15-8-12(9-16(23-2)19(15)24-3)18-13(10-25-21-18)11-5-6-17(26-4)14(20)7-11/h5-10H,20H2,1-4H3.
What are the key properties of 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?
2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline has a molecular weight of 372.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline is sourced from PubChem (CID 58712048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).