2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide

C13H14ClN3OS — CID 47004950

IUPAC2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide
SMILESO=C(CSc1ccccc1Cl)NCCn1ccnc1
InChIInChI=1S/C13H14ClN3OS/c14-11-3-1-2-4-12(11)19-9-13(18)16-6-8-17-7-5-15-10-17/h1-5,7,10H,6,8-9H2,(H,16,18)
InChIKeyREBATOFIWHBVPN-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.44
Rot. Bonds6

About 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide

2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide (PubChem CID 47004950) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide
PubChem CID47004950
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide
SMILESO=C(CSc1ccccc1Cl)NCCn1ccnc1
InChIInChI=1S/C13H14ClN3OS/c14-11-3-1-2-4-12(11)19-9-13(18)16-6-8-17-7-5-15-10-17/h1-5,7,10H,6,8-9H2,(H,16,18)
InChIKeyREBATOFIWHBVPN-UHFFFAOYSA-N
XLogP2.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide (CID 47004950) is 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide is O=C(CSc1ccccc1Cl)NCCn1ccnc1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide?
The InChIKey is REBATOFIWHBVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c14-11-3-1-2-4-12(11)19-9-13(18)16-6-8-17-7-5-15-10-17/h1-5,7,10H,6,8-9H2,(H,16,18).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide?
2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide has a molecular weight of 295.80 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-N-(2-imidazol-1-ylethyl)acetamide is sourced from PubChem (CID 47004950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).