3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane

C33H45FN4O4S — CID 170592372

About 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane

3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane (PubChem CID 170592372) has the molecular formula C33H45FN4O4S and a molecular weight of 612.81 g/mol. Its IUPAC name is 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane.

Molecular Properties

• Compound Name: 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
• PubChem CID: 170592372
• Molecular Formula: C33H45FN4O4S
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.31
• IUPAC Name: 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
• SMILES: CC.CCCC1=NC(CC)(CCF)C(=O)N1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C31H39FN4O4S.C2H6/c1-6-11-28-33-31(7-2,16-17-32)30(37)35(28)19-23-14-15-25(24(18-23)20-39-8-3)26-12-9-10-13-27(26)41-36(38)29-21(4)22(5)40-34-29;1-2/h9-10,12-15,18,38H,6-8,11,16-17,19-20H2,1-5H3;1-2H3
• InChIKey: XPTAWAHOGJSTGU-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane?

The IUPAC name of 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane (CID 170592372) is 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane.

What is the SMILES notation for 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane?

The canonical SMILES for 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane is CC.CCCC1=NC(CC)(CCF)C(=O)N1Cc1ccc(-c2ccccc2SN(O)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane?

The InChIKey is XPTAWAHOGJSTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O4S.C2H6/c1-6-11-28-33-31(7-2,16-17-32)30(37)35(28)19-23-14-15-25(24(18-23)20-39-8-3)26-12-9-10-13-27(26)41-36(38)29-21(4)22(5)40-34-29;1-2/h9-10,12-15,18,38H,6-8,11,16-17,19-20H2,1-5H3;1-2H3.

What are the key properties of 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane?

3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane has a molecular weight of 612.81 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane is sourced from PubChem (CID 170592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).