[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid

C20H20N2O3S — CID 68883689

IUPAC[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CSCCc3ccccc3)cc2)c1NC(=O)O
InChIInChI=1S/C20H20N2O3S/c1-14-18(21-20(23)24)19(25-22-14)17-9-7-16(8-10-17)13-26-12-11-15-5-3-2-4-6-15/h2-10,21H,11-13H2,1H3,(H,23,24)
InChIKeyKLKZGODMOSHSSP-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.22
Rot. Bonds7

About [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid

[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid (PubChem CID 68883689) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid
PubChem CID68883689
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(CSCCc3ccccc3)cc2)c1NC(=O)O
InChIInChI=1S/C20H20N2O3S/c1-14-18(21-20(23)24)19(25-22-14)17-9-7-16(8-10-17)13-26-12-11-15-5-3-2-4-6-15/h2-10,21H,11-13H2,1H3,(H,23,24)
InChIKeyKLKZGODMOSHSSP-UHFFFAOYSA-N
XLogP5.22
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid (CID 68883689) is [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2ccc(CSCCc3ccccc3)cc2)c1NC(=O)O.
What is the InChIKey of [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is KLKZGODMOSHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-18(21-20(23)24)19(25-22-14)17-9-7-16(8-10-17)13-26-12-11-15-5-3-2-4-6-15/h2-10,21H,11-13H2,1H3,(H,23,24).
What are the key properties of [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid?
[3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 368.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[4-(2-phenylethylsulfanylmethyl)phenyl]-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 68883689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).