2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole

C22H25BrN2OS — CID 145099219

IUPAC2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCOc1ccc(-c2nnc(-c3ccc(Br)cc3C)s2)cc1
InChIInChI=1S/C22H25BrN2OS/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)21-24-25-22(27-21)20-13-10-18(23)15-16(20)2/h8-13,15H,3-7,14H2,1-2H3
InChIKeyOIJXMMBCQZNETH-UHFFFAOYSA-N
MW445.43 g/mol
LogP7.29
Rot. Bonds9

About 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole

2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole (PubChem CID 145099219) has the molecular formula C22H25BrN2OS and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
PubChem CID145099219
Molecular FormulaC22H25BrN2OS
Molecular Weight445.43 g/mol
Exact Mass444.09
IUPAC Name2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCOc1ccc(-c2nnc(-c3ccc(Br)cc3C)s2)cc1
InChIInChI=1S/C22H25BrN2OS/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)21-24-25-22(27-21)20-13-10-18(23)15-16(20)2/h8-13,15H,3-7,14H2,1-2H3
InChIKeyOIJXMMBCQZNETH-UHFFFAOYSA-N
XLogP7.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
CID 11037308
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
4-[5-(6-hexoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
CID 136901999
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
CID 135264547
2-bromo-5-(4-bromo-2-methylphenyl)-1,3,4-thiadiazole
CID 63384076
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
2-[4-[(1S)-1-octoxycyclopent-2-en-1-yl]oxyphenyl]-5-(4-octoxyphenyl)-1,3,4-thiadiazole
CID 57141578

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole (CID 145099219) is 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole is CCCCCCCOc1ccc(-c2nnc(-c3ccc(Br)cc3C)s2)cc1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is OIJXMMBCQZNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2OS/c1-3-4-5-6-7-14-26-19-11-8-17(9-12-19)21-24-25-22(27-21)20-13-10-18(23)15-16(20)2/h8-13,15H,3-7,14H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole?
2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 445.43 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 145099219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).