7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid

C17H30N2O5S — CID 71380307

IUPAC7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid
SMILESCCCCCC(O)CCn1c(=O)sc(=O)n1CCCCCCC(=O)O
InChIInChI=1S/C17H30N2O5S/c1-2-3-6-9-14(20)11-13-19-17(24)25-16(23)18(19)12-8-5-4-7-10-15(21)22/h14,20H,2-13H2,1H3,(H,21,22)
InChIKeyFYKWGTWGHMWSQH-UHFFFAOYSA-N
MW374.50 g/mol
LogP2.44
Rot. Bonds14

About 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid

7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid (PubChem CID 71380307) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid
PubChem CID71380307
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Name7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid
SMILESCCCCCC(O)CCn1c(=O)sc(=O)n1CCCCCCC(=O)O
InChIInChI=1S/C17H30N2O5S/c1-2-3-6-9-14(20)11-13-19-17(24)25-16(23)18(19)12-8-5-4-7-10-15(21)22/h14,20H,2-13H2,1H3,(H,21,22)
InChIKeyFYKWGTWGHMWSQH-UHFFFAOYSA-N
XLogP2.44
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid (CID 71380307) is 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid is CCCCCC(O)CCn1c(=O)sc(=O)n1CCCCCCC(=O)O.
What is the InChIKey of 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid?
The InChIKey is FYKWGTWGHMWSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-2-3-6-9-14(20)11-13-19-17(24)25-16(23)18(19)12-8-5-4-7-10-15(21)22/h14,20H,2-13H2,1H3,(H,21,22).
What are the key properties of 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid?
7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid has a molecular weight of 374.50 g/mol, XLogP of 2.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-hydroxyoctyl)-2,5-dioxo-1,3,4-thiadiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 71380307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).