3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C20H18ClN3O2S — CID 2732398

IUPAC3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-3-13-8-10-14(11-9-13)22-20(27)23-19(25)17-12(2)26-24-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H2,22,23,25,27)
InChIKeyRCYZILHTLXPJSW-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.99
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2732398) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2732398
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-3-13-8-10-14(11-9-13)22-20(27)23-19(25)17-12(2)26-24-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H2,22,23,25,27)
InChIKeyRCYZILHTLXPJSW-UHFFFAOYSA-N
XLogP4.99
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.99
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)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 2732398) is 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is CCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RCYZILHTLXPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-3-13-8-10-14(11-9-13)22-20(27)23-19(25)17-12(2)26-24-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H2,22,23,25,27).
What are the key properties of 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-ethylphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2732398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).