5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid

C20H19N3O2S — CID 19699341

IUPAC5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccn(C3CCc4ccccc4C3)c2=S)cn1
InChIInChI=1S/C20H19N3O2S/c24-19(25)18-8-5-14(12-21-18)13-22-9-10-23(20(22)26)17-7-6-15-3-1-2-4-16(15)11-17/h1-5,8-10,12,17H,6-7,11,13H2,(H,24,25)
InChIKeyMRIZEIBBCSCMDP-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.89
Rot. Bonds4

About 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid

5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 19699341) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID19699341
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccn(C3CCc4ccccc4C3)c2=S)cn1
InChIInChI=1S/C20H19N3O2S/c24-19(25)18-8-5-14(12-21-18)13-22-9-10-23(20(22)26)17-7-6-15-3-1-2-4-16(15)11-17/h1-5,8-10,12,17H,6-7,11,13H2,(H,24,25)
InChIKeyMRIZEIBBCSCMDP-UHFFFAOYSA-N
XLogP3.89
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid (CID 19699341) is 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(Cn2ccn(C3CCc4ccccc4C3)c2=S)cn1.
What is the InChIKey of 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is MRIZEIBBCSCMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-19(25)18-8-5-14(12-21-18)13-22-9-10-23(20(22)26)17-7-6-15-3-1-2-4-16(15)11-17/h1-5,8-10,12,17H,6-7,11,13H2,(H,24,25).
What are the key properties of 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid?
5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 365.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 19699341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).