2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C14H17N3O2S — CID 81337221

IUPAC2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(N(C)C)cc2)c(SCC(=O)O)n1
InChIInChI=1S/C14H17N3O2S/c1-10-8-17(14(15-10)20-9-13(18)19)12-6-4-11(5-7-12)16(2)3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyQOTOSEVBXHNRNT-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337221) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337221
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(N(C)C)cc2)c(SCC(=O)O)n1
InChIInChI=1S/C14H17N3O2S/c1-10-8-17(14(15-10)20-9-13(18)19)12-6-4-11(5-7-12)16(2)3/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyQOTOSEVBXHNRNT-UHFFFAOYSA-N
XLogP2.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337221) is 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2ccc(N(C)C)cc2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QOTOSEVBXHNRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-8-17(14(15-10)20-9-13(18)19)12-6-4-11(5-7-12)16(2)3/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).