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

C24H28N2O4S — CID 10071955

IUPACethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCCOC(=O)CC(C)(O)CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O4S/c1-3-30-20(28)15-24(2,29)14-19(27)16-31-23-25-21(17-10-6-4-7-11-17)22(26-23)18-12-8-5-9-13-18/h4-13,19,27,29H,3,14-16H2,1-2H3,(H,25,26)
InChIKeyRCXLOTKQLBBQSE-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.29
Rot. Bonds10

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

ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate (PubChem CID 10071955) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
PubChem CID10071955
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nameethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCCOC(=O)CC(C)(O)CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O4S/c1-3-30-20(28)15-24(2,29)14-19(27)16-31-23-25-21(17-10-6-4-7-11-17)22(26-23)18-12-8-5-9-13-18/h4-13,19,27,29H,3,14-16H2,1-2H3,(H,25,26)
InChIKeyRCXLOTKQLBBQSE-UHFFFAOYSA-N
XLogP4.29
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The IUPAC name of ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate (CID 10071955) is ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate.
What is the SMILES notation for ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The canonical SMILES for ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate is CCOC(=O)CC(C)(O)CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The InChIKey is RCXLOTKQLBBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-30-20(28)15-24(2,29)14-19(27)16-31-23-25-21(17-10-6-4-7-11-17)22(26-23)18-12-8-5-9-13-18/h4-13,19,27,29H,3,14-16H2,1-2H3,(H,25,26).
What are the key properties of ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate has a molecular weight of 440.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3,5-dihydroxy-3-methylhexanoate is sourced from PubChem (CID 10071955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).