2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione

C23H28N2O2S2 — CID 15836713

IUPAC2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione
SMILESCCCCCCCCCCCc1nnc(SC2=CC(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H28N2O2S2/c1-2-3-4-5-6-7-8-9-10-15-21-24-25-23(29-21)28-20-16-19(26)17-13-11-12-14-18(17)22(20)27/h11-14,16H,2-10,15H2,1H3
InChIKeyARHKLFDIOWPZBN-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.67
Rot. Bonds12

About 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione

2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione (PubChem CID 15836713) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione
PubChem CID15836713
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC Name2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione
SMILESCCCCCCCCCCCc1nnc(SC2=CC(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H28N2O2S2/c1-2-3-4-5-6-7-8-9-10-15-21-24-25-23(29-21)28-20-16-19(26)17-13-11-12-14-18(17)22(20)27/h11-14,16H,2-10,15H2,1H3
InChIKeyARHKLFDIOWPZBN-UHFFFAOYSA-N
XLogP6.67
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
CID 88603492
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-pentadecylsulfinylnaphthalene-1,4-dione
CID 71652242
(1,4-dioxonaphthalen-2-yl) carbamimidothioate
CID 134894772
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
2-methylsulfonylsulfanylnaphthalene-1,4-dione
CID 125350105

Frequently Asked Questions

What is the IUPAC name of 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione (CID 15836713) is 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione is CCCCCCCCCCCc1nnc(SC2=CC(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione?
The InChIKey is ARHKLFDIOWPZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-2-3-4-5-6-7-8-9-10-15-21-24-25-23(29-21)28-20-16-19(26)17-13-11-12-14-18(17)22(20)27/h11-14,16H,2-10,15H2,1H3.
What are the key properties of 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione?
2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione has a molecular weight of 428.62 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 15836713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).