4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

C24H24N2O3S — CID 136901999

IUPAC4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESCCCCCCOc1ccc2cc(-c3nnc(-c4ccc(O)cc4O)s3)ccc2c1
InChIInChI=1S/C24H24N2O3S/c1-2-3-4-5-12-29-20-10-8-16-13-18(7-6-17(16)14-20)23-25-26-24(30-23)21-11-9-19(27)15-22(21)28/h6-11,13-15,27-28H,2-5,12H2,1H3
InChIKeyXJBCGWHUVMMFSZ-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.40
Rot. Bonds8

About 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (PubChem CID 136901999) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
PubChem CID136901999
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESCCCCCCOc1ccc2cc(-c3nnc(-c4ccc(O)cc4O)s3)ccc2c1
InChIInChI=1S/C24H24N2O3S/c1-2-3-4-5-12-29-20-10-8-16-13-18(7-6-17(16)14-20)23-25-26-24(30-23)21-11-9-19(27)15-22(21)28/h6-11,13-15,27-28H,2-5,12H2,1H3
InChIKeyXJBCGWHUVMMFSZ-UHFFFAOYSA-N
XLogP6.40
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
CID 145099219
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 177478142
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
4-hexoxybenzene-1,2-diol
CID 23459322
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
CID 135264547

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (CID 136901999) is 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is CCCCCCOc1ccc2cc(-c3nnc(-c4ccc(O)cc4O)s3)ccc2c1.
What is the InChIKey of 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The InChIKey is XJBCGWHUVMMFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-2-3-4-5-12-29-20-10-8-16-13-18(7-6-17(16)14-20)23-25-26-24(30-23)21-11-9-19(27)15-22(21)28/h6-11,13-15,27-28H,2-5,12H2,1H3.
What are the key properties of 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol has a molecular weight of 420.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 136901999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).