2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

C15H19N3O2S — CID 81344552

IUPAC2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-11-9-16-15(21-10-14(19)20)18(11)13-7-5-12(6-8-13)17(2)3/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyLDJUSEHXOCGQBB-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81344552) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81344552
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-11-9-16-15(21-10-14(19)20)18(11)13-7-5-12(6-8-13)17(2)3/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyLDJUSEHXOCGQBB-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.68
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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Related Compounds

2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343262
2-[1-(3-chloro-4-methoxyphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344423
2-[5-ethyl-1-(1-propan-2-ylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337587
2-[1-(2-chloro-6-methylphenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343707
2-[5-ethyl-1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 81345387
2-[1-(4-chloro-2-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337231
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221
2-[5-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 107464246
2-[1-(4-bromo-2,6-difluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344499
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403628
2-[1-[3-(dimethylamino)-4-methylphenyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 115378965

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81344552) is 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is LDJUSEHXOCGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-11-9-16-15(21-10-14(19)20)18(11)13-7-5-12(6-8-13)17(2)3/h5-9H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.68, 6 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]-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).