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

C18H14Cl2N2O3S — CID 98075927

IUPAC3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O3S/c1-11-16(17(21-25-11)14-5-3-4-6-15(14)20)18(23)22-26(2,24)13-9-7-12(19)8-10-13/h3-10H,1-2H3/t26-/m1/s1
InChIKeyVKYJMGNRMYGTIA-AREMUKBSSA-N
MW409.29 g/mol
LogP5.25
Rot. Bonds3

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

3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 98075927) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID98075927
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O3S/c1-11-16(17(21-25-11)14-5-3-4-6-15(14)20)18(23)22-26(2,24)13-9-7-12(19)8-10-13/h3-10H,1-2H3/t26-/m1/s1
InChIKeyVKYJMGNRMYGTIA-AREMUKBSSA-N
XLogP5.25
TPSA72.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 28950712
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 44605616
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 46232628
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N-cyclopropyl-5-methyl-1,2-oxazole-4-carboxamide
CID 46232657
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 17147423
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one
CID 11032674
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-5-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 19176544
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide (CID 98075927) is 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VKYJMGNRMYGTIA-AREMUKBSSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-11-16(17(21-25-11)14-5-3-4-6-15(14)20)18(23)22-26(2,24)13-9-7-12(19)8-10-13/h3-10H,1-2H3/t26-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 409.29 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 98075927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).