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

C18H13ClFN3O2S — CID 1330191

IUPAC3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C18H13ClFN3O2S/c1-10-15(16(23-25-10)11-6-2-3-7-12(11)19)17(24)22-18(26)21-14-9-5-4-8-13(14)20/h2-9H,1H3,(H2,21,22,24,26)
InChIKeyIOTGIGIZDRVJQD-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.57
Rot. Bonds3

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

3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1330191) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1330191
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC Name3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C18H13ClFN3O2S/c1-10-15(16(23-25-10)11-6-2-3-7-12(11)19)17(24)22-18(26)21-14-9-5-4-8-13(14)20/h2-9H,1H3,(H2,21,22,24,26)
InChIKeyIOTGIGIZDRVJQD-UHFFFAOYSA-N
XLogP4.57
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1330191) is 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IOTGIGIZDRVJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c1-10-15(16(23-25-10)11-6-2-3-7-12(11)19)17(24)22-18(26)21-14-9-5-4-8-13(14)20/h2-9H,1H3,(H2,21,22,24,26).
What are the key properties of 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 389.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(2-fluorophenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1330191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).