5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione

C20H20BrNO4S — CID 142911285

IUPAC5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC=C(O)CCCCOc1c(Br)cc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C20H20BrNO4S/c1-12(23)6-4-5-9-26-18-15-8-3-2-7-14(15)13(10-16(18)21)11-17-19(24)22-20(25)27-17/h2-3,7-8,10,17,23H,1,4-6,9,11H2,(H,22,24,25)
InChIKeyZQBONUUKMDRUHO-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.12
Rot. Bonds8

About 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142911285) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID142911285
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Name5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC=C(O)CCCCOc1c(Br)cc(CC2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C20H20BrNO4S/c1-12(23)6-4-5-9-26-18-15-8-3-2-7-14(15)13(10-16(18)21)11-17-19(24)22-20(25)27-17/h2-3,7-8,10,17,23H,1,4-6,9,11H2,(H,22,24,25)
InChIKeyZQBONUUKMDRUHO-UHFFFAOYSA-N
XLogP5.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 142911285) is 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is C=C(O)CCCCOc1c(Br)cc(CC2SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZQBONUUKMDRUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-12(23)6-4-5-9-26-18-15-8-3-2-7-14(15)13(10-16(18)21)11-17-19(24)22-20(25)27-17/h2-3,7-8,10,17,23H,1,4-6,9,11H2,(H,22,24,25).
What are the key properties of 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.35 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-(5-hydroxyhex-5-enoxy)naphthalen-1-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142911285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).