3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid

C18H15Cl2N3O4S — CID 118428185

IUPAC3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(S(C)(=O)=O)c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O
InChIInChI=1S/C18H15Cl2N3O4S/c1-10-16(18(24)25)23(9-12-5-13(19)3-4-15(12)20)17(22-10)11-6-14(8-21-7-11)28(2,26)27/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyXNCRYYNXOIVYGB-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.71
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid

3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid (PubChem CID 118428185) has the molecular formula C18H15Cl2N3O4S and a molecular weight of 440.31 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
PubChem CID118428185
Molecular FormulaC18H15Cl2N3O4S
Molecular Weight440.31 g/mol
Exact Mass439.02
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(S(C)(=O)=O)c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O
InChIInChI=1S/C18H15Cl2N3O4S/c1-10-16(18(24)25)23(9-12-5-13(19)3-4-15(12)20)17(22-10)11-6-14(8-21-7-11)28(2,26)27/h3-8H,9H2,1-2H3,(H,24,25)
InChIKeyXNCRYYNXOIVYGB-UHFFFAOYSA-N
XLogP3.71
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid (CID 118428185) is 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid is Cc1nc(-c2cncc(S(C)(=O)=O)c2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid?
The InChIKey is XNCRYYNXOIVYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4S/c1-10-16(18(24)25)23(9-12-5-13(19)3-4-15(12)20)17(22-10)11-6-14(8-21-7-11)28(2,26)27/h3-8H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid?
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid has a molecular weight of 440.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 118428185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).