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

C19H16ClN3O2S — CID 1308300

IUPAC3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11-7-9-13(10-8-11)21-19(26)22-18(24)16-12(2)25-23-17(16)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H2,21,22,24,26)
InChIKeySCRUHEWNSQQOJS-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.74
Rot. Bonds3

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

3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 1308300) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
PubChem CID1308300
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11-7-9-13(10-8-11)21-19(26)22-18(24)16-12(2)25-23-17(16)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H2,21,22,24,26)
InChIKeySCRUHEWNSQQOJS-UHFFFAOYSA-N
XLogP4.74
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.74
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-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (CID 1308300) is 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The InChIKey is SCRUHEWNSQQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11-7-9-13(10-8-11)21-19(26)22-18(24)16-12(2)25-23-17(16)14-5-3-4-6-15(14)20/h3-10H,1-2H3,(H2,21,22,24,26).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.74, 3 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-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).