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

C21H22N2O4S2 — CID 46943097

IUPAC4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2sc(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2C)c1
InChIInChI=1S/C21H22N2O4S2/c1-14-5-4-6-17(11-14)12-22-20(24)19-15(2)23(21(25)28-19)13-16-7-9-18(10-8-16)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyLXUFCDNCTJVCFI-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.91
Rot. Bonds6

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

4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (PubChem CID 46943097) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
PubChem CID46943097
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2sc(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2C)c1
InChIInChI=1S/C21H22N2O4S2/c1-14-5-4-6-17(11-14)12-22-20(24)19-15(2)23(21(25)28-19)13-16-7-9-18(10-8-16)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyLXUFCDNCTJVCFI-UHFFFAOYSA-N
XLogP2.91
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (CID 46943097) is 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is Cc1cccc(CNC(=O)c2sc(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2C)c1.
What is the InChIKey of 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The InChIKey is LXUFCDNCTJVCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-14-5-4-6-17(11-14)12-22-20(24)19-15(2)23(21(25)28-19)13-16-7-9-18(10-8-16)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,22,24).
What are the key properties of 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46943097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).