sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate

C22H23N2NaO4S — CID 23681246

IUPACsodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCC(O)(CC(=O)[O-])CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Na+]
InChIInChI=1S/C22H24N2O4S.Na/c1-22(28,13-18(26)27)12-17(25)14-29-21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16;/h2-11,17,25,28H,12-14H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1
InChIKeyBWNYTAUEBWFGHV-UHFFFAOYSA-M
MW434.49 g/mol
LogP-0.52
Rot. Bonds9

About sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate

sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate (PubChem CID 23681246) has the molecular formula C22H23N2NaO4S and a molecular weight of 434.49 g/mol. Its IUPAC name is sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate.

Molecular Properties

Compound Namesodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
PubChem CID23681246
Molecular FormulaC22H23N2NaO4S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Namesodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCC(O)(CC(=O)[O-])CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Na+]
InChIInChI=1S/C22H24N2O4S.Na/c1-22(28,13-18(26)27)12-17(25)14-29-21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16;/h2-11,17,25,28H,12-14H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1
InChIKeyBWNYTAUEBWFGHV-UHFFFAOYSA-M
XLogP-0.52
TPSA109.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentane-2,4-dione
CID 13238082
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoate
CID 6919625
2-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-nitrosopentyl]sulfanyl-4,5-diphenyl-1H-imidazole
CID 57034417
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 17391649
2-[(E)-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]but-2-enyl]sulfanyl-4,5-diphenyl-1H-imidazole
CID 23175626
2-[4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]but-2-ynylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 23175662
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 1286376
N-carbamoyl-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2680510
2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 11740568
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 39759836
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 39757430
2-[(4-methylphenyl)methylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 3773711

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The IUPAC name of sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate (CID 23681246) is sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate.
What is the SMILES notation for sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The canonical SMILES for sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate is CC(O)(CC(=O)[O-])CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[Na+].
What is the InChIKey of sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The InChIKey is BWNYTAUEBWFGHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N2O4S.Na/c1-22(28,13-18(26)27)12-17(25)14-29-21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16;/h2-11,17,25,28H,12-14H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate has a molecular weight of 434.49 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate is sourced from PubChem (CID 23681246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).