3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide

C20H18ClN3O2S — CID 1315138

IUPAC3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C20H18ClN3O2S/c1-13-17(18(24-26-13)15-9-5-6-10-16(15)21)19(25)23-20(27)22-12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,22,23,25,27)
InChIKeyCWJRPLUDENZXNU-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.15
Rot. Bonds5

About 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide (PubChem CID 1315138) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide
PubChem CID1315138
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C20H18ClN3O2S/c1-13-17(18(24-26-13)15-9-5-6-10-16(15)21)19(25)23-20(27)22-12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,22,23,25,27)
InChIKeyCWJRPLUDENZXNU-UHFFFAOYSA-N
XLogP4.15
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide (CID 1315138) is 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The InChIKey is CWJRPLUDENZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-13-17(18(24-26-13)15-9-5-6-10-16(15)21)19(25)23-20(27)22-12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,22,23,25,27).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-(2-phenylethylcarbamothioyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1315138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).