5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid

C20H24N2O2S2 — CID 68939271

IUPAC5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
SMILESCCc1[nH]c(=S)n(C2CC3(CCCCC3)Sc3ccccc32)c1C(=O)O
InChIInChI=1S/C20H24N2O2S2/c1-2-14-17(18(23)24)22(19(25)21-14)15-12-20(10-6-3-7-11-20)26-16-9-5-4-8-13(15)16/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,25)(H,23,24)
InChIKeyXEKSAMXSSIJIBV-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.59
Rot. Bonds3

About 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid

5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid (PubChem CID 68939271) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
PubChem CID68939271
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Name5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
SMILESCCc1[nH]c(=S)n(C2CC3(CCCCC3)Sc3ccccc32)c1C(=O)O
InChIInChI=1S/C20H24N2O2S2/c1-2-14-17(18(23)24)22(19(25)21-14)15-12-20(10-6-3-7-11-20)26-16-9-5-4-8-13(15)16/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,25)(H,23,24)
InChIKeyXEKSAMXSSIJIBV-UHFFFAOYSA-N
XLogP5.59
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid (CID 68939271) is 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid is CCc1[nH]c(=S)n(C2CC3(CCCCC3)Sc3ccccc32)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The InChIKey is XEKSAMXSSIJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-2-14-17(18(23)24)22(19(25)21-14)15-12-20(10-6-3-7-11-20)26-16-9-5-4-8-13(15)16/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid has a molecular weight of 388.56 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-spiro[3,4-dihydrothiochromene-2,1'-cyclohexane]-4-yl-2-sulfanylidene-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 68939271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).