5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid

C24H41N3O4S — CID 54289036

IUPAC5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid
SMILESCCCCCCCCCCCCC=CC(Sc1ncc(NC=O)n1C)C(O)CCC(=O)O
InChIInChI=1S/C24H41N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20(29)16-17-23(30)31)32-24-25-18-22(26-19-28)27(24)2/h14-15,18-21,29H,3-13,16-17H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyRWEZVDPLBZNSBS-UHFFFAOYSA-N
MW467.68 g/mol
LogP5.54
Rot. Bonds20

About 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid

5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid (PubChem CID 54289036) has the molecular formula C24H41N3O4S and a molecular weight of 467.68 g/mol. Its IUPAC name is 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid.

Molecular Properties

Compound Name5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid
PubChem CID54289036
Molecular FormulaC24H41N3O4S
Molecular Weight467.68 g/mol
Exact Mass467.28
IUPAC Name5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid
SMILESCCCCCCCCCCCCC=CC(Sc1ncc(NC=O)n1C)C(O)CCC(=O)O
InChIInChI=1S/C24H41N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20(29)16-17-23(30)31)32-24-25-18-22(26-19-28)27(24)2/h14-15,18-21,29H,3-13,16-17H2,1-2H3,(H,26,28)(H,30,31)
InChIKeyRWEZVDPLBZNSBS-UHFFFAOYSA-N
XLogP5.54
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid with MolForge

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Related Compounds

(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid
CID 14257166
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
CID 88647588
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890

Frequently Asked Questions

What is the IUPAC name of 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid?
The IUPAC name of 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid (CID 54289036) is 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid.
What is the SMILES notation for 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid?
The canonical SMILES for 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid is CCCCCCCCCCCCC=CC(Sc1ncc(NC=O)n1C)C(O)CCC(=O)O.
What is the InChIKey of 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid?
The InChIKey is RWEZVDPLBZNSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20(29)16-17-23(30)31)32-24-25-18-22(26-19-28)27(24)2/h14-15,18-21,29H,3-13,16-17H2,1-2H3,(H,26,28)(H,30,31).
What are the key properties of 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid?
5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid has a molecular weight of 467.68 g/mol, XLogP of 5.54, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-formamido-1-methylimidazol-2-yl)sulfanyl-4-hydroxynonadec-6-enoic acid is sourced from PubChem (CID 54289036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).