3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C19H14Cl2FN3O3S2 — CID 28950712

About 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 28950712) has the molecular formula C19H14Cl2FN3O3S2 and a molecular weight of 486.38 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 28950712
• Molecular Formula: C19H14Cl2FN3O3S2
• Molecular Weight: 486.38 g/mol
• Exact Mass: 484.98
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)N=[S@](C)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H14Cl2FN3O3S2/c1-10-15(17(24-28-10)16-13(21)4-3-5-14(16)22)18(26)23-19(29)25-30(2,27)12-8-6-11(20)7-9-12/h3-9H,1-2H3,(H,23,26,29)/t30-/m1/s1
• InChIKey: AJJYMSNQEOYVKQ-SSEXGKCCSA-N
• XLogP: 5.27
• TPSA: 84.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 28950712) is 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)N=[S@](C)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is AJJYMSNQEOYVKQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O3S2/c1-10-15(17(24-28-10)16-13(21)4-3-5-14(16)22)18(26)23-19(29)25-30(2,27)12-8-6-11(20)7-9-12/h3-9H,1-2H3,(H,23,26,29)/t30-/m1/s1.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 486.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 28950712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).