N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide

C19H21ClFN3O2S — CID 159702370

IUPACN'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nocc1CC(=S)CC1CCCCC1
InChIInChI=1S/C19H21ClFN3O2S/c20-16-10-14(6-7-17(16)21)22-19(23-25)18-13(11-26-24-18)9-15(27)8-12-4-2-1-3-5-12/h6-7,10-12,25H,1-5,8-9H2,(H,22,23)
InChIKeyMXUBXBNBQDVSFH-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.41
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide (PubChem CID 159702370) has the molecular formula C19H21ClFN3O2S and a molecular weight of 409.91 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide
PubChem CID159702370
Molecular FormulaC19H21ClFN3O2S
Molecular Weight409.91 g/mol
Exact Mass409.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1nocc1CC(=S)CC1CCCCC1
InChIInChI=1S/C19H21ClFN3O2S/c20-16-10-14(6-7-17(16)21)22-19(23-25)18-13(11-26-24-18)9-15(27)8-12-4-2-1-3-5-12/h6-7,10-12,25H,1-5,8-9H2,(H,22,23)
InChIKeyMXUBXBNBQDVSFH-UHFFFAOYSA-N
XLogP5.41
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide (CID 159702370) is N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1nocc1CC(=S)CC1CCCCC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide?
The InChIKey is MXUBXBNBQDVSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2S/c20-16-10-14(6-7-17(16)21)22-19(23-25)18-13(11-26-24-18)9-15(27)8-12-4-2-1-3-5-12/h6-7,10-12,25H,1-5,8-9H2,(H,22,23).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide has a molecular weight of 409.91 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 159702370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).