N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide

C20H18Cl2N2O2S2 — CID 46948261

IUPACN-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCSc1ccc(Cn2c(C)c(C(=O)NCc3ccc(Cl)c(Cl)c3)sc2=O)cc1
InChIInChI=1S/C20H18Cl2N2O2S2/c1-12-18(19(25)23-10-14-5-8-16(21)17(22)9-14)28-20(26)24(12)11-13-3-6-15(27-2)7-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeyWDVKIRAKTBHHSK-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.23
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (PubChem CID 46948261) has the molecular formula C20H18Cl2N2O2S2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
PubChem CID46948261
Molecular FormulaC20H18Cl2N2O2S2
Molecular Weight453.42 g/mol
Exact Mass452.02
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCSc1ccc(Cn2c(C)c(C(=O)NCc3ccc(Cl)c(Cl)c3)sc2=O)cc1
InChIInChI=1S/C20H18Cl2N2O2S2/c1-12-18(19(25)23-10-14-5-8-16(21)17(22)9-14)28-20(26)24(12)11-13-3-6-15(27-2)7-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeyWDVKIRAKTBHHSK-UHFFFAOYSA-N
XLogP5.23
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorobenzyl)-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 1487018
3-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 46942420
N-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 46943008
3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46943977
N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 46944180
N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
CID 49778283
N-[(3-chlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49778750
3-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-N,4-dimethyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49789487
N-[(3-chlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
CID 49789514
N-[(3,4-dichlorophenyl)methyl]-3-[(4-ethenylphenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49790126
N-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49795102
N-[(3,4-dichlorophenyl)methyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49795195

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (CID 46948261) is N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is CSc1ccc(Cn2c(C)c(C(=O)NCc3ccc(Cl)c(Cl)c3)sc2=O)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The InChIKey is WDVKIRAKTBHHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S2/c1-12-18(19(25)23-10-14-5-8-16(21)17(22)9-14)28-20(26)24(12)11-13-3-6-15(27-2)7-4-13/h3-9H,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-methyl-3-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).