(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid

C24H42N2O3S — CID 14257166

IUPAC(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(Sc1nccn1C)C(O)CCCC(=O)O
InChIInChI=1S/C24H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)30-24-25-19-20-26(24)2/h14,17,19-22,27H,3-13,15-16,18H2,1-2H3,(H,28,29)/b17-14-
InChIKeyGBLXFOUKLSTXLB-VKAVYKQESA-N
MW438.68 g/mol
LogP6.36
Rot. Bonds19

About (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid

(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid (PubChem CID 14257166) has the molecular formula C24H42N2O3S and a molecular weight of 438.68 g/mol. Its IUPAC name is (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid.

Molecular Properties

Compound Name(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid
PubChem CID14257166
Molecular FormulaC24H42N2O3S
Molecular Weight438.68 g/mol
Exact Mass438.29
IUPAC Name(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(Sc1nccn1C)C(O)CCCC(=O)O
InChIInChI=1S/C24H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)30-24-25-19-20-26(24)2/h14,17,19-22,27H,3-13,15-16,18H2,1-2H3,(H,28,29)/b17-14-
InChIKeyGBLXFOUKLSTXLB-VKAVYKQESA-N
XLogP6.36
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid
CID 54289036
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162883108
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
CID 125183360
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid?
The IUPAC name of (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid (CID 14257166) is (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid.
What is the SMILES notation for (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid?
The canonical SMILES for (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid is CCCCCCCCCCCC/C=C\C(Sc1nccn1C)C(O)CCCC(=O)O.
What is the InChIKey of (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid?
The InChIKey is GBLXFOUKLSTXLB-VKAVYKQESA-N. The full InChI is InChI=1S/C24H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)30-24-25-19-20-26(24)2/h14,17,19-22,27H,3-13,15-16,18H2,1-2H3,(H,28,29)/b17-14-.
What are the key properties of (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid?
(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid has a molecular weight of 438.68 g/mol, XLogP of 6.36, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid is sourced from PubChem (CID 14257166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).