2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C15H17ClN2O2S — CID 64865702

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-10(2)13-7-17-15(21-9-14(19)20)18(13)8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyUOTMNIOAPSIPSS-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64865702) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64865702
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-10(2)13-7-17-15(21-9-14(19)20)18(13)8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKeyUOTMNIOAPSIPSS-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.88
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]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64865702) is 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UOTMNIOAPSIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10(2)13-7-17-15(21-9-14(19)20)18(13)8-11-3-5-12(16)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 324.83 g/mol, XLogP of 3.88, 6 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]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64865702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).