2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide

C13H14ClN3OS — CID 7151062

IUPAC2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c1-15-12(18)9-19-13-16-6-7-17(13)8-10-2-4-11(14)5-3-10/h2-7H,8-9H2,1H3,(H,15,18)
InChIKeySSFOYTWDHLVVKO-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide

2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 7151062) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID7151062
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c1-15-12(18)9-19-13-16-6-7-17(13)8-10-2-4-11(14)5-3-10/h2-7H,8-9H2,1H3,(H,15,18)
InChIKeySSFOYTWDHLVVKO-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide (CID 7151062) is 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1nccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is SSFOYTWDHLVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-15-12(18)9-19-13-16-6-7-17(13)8-10-2-4-11(14)5-3-10/h2-7H,8-9H2,1H3,(H,15,18).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide?
2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 295.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 7151062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).