2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole

C20H29BrN2OS — CID 11037308

IUPAC2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCOc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C20H29BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-20-23-22-19(25-20)17-12-14-18(21)15-13-17/h12-15H,2-11,16H2,1H3
InChIKeyHWOTWFCWGMOJKZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP7.27
Rot. Bonds13

About 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole

2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole (PubChem CID 11037308) has the molecular formula C20H29BrN2OS and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
PubChem CID11037308
Molecular FormulaC20H29BrN2OS
Molecular Weight425.44 g/mol
Exact Mass424.12
IUPAC Name2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCOc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C20H29BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-20-23-22-19(25-20)17-12-14-18(21)15-13-17/h12-15H,2-11,16H2,1H3
InChIKeyHWOTWFCWGMOJKZ-UHFFFAOYSA-N
XLogP7.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 57.27
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-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
CID 145099219
2-(4-ethoxyphenyl)-5-[3-(2-pentylcyclohexyl)propoxy]-1,3,4-thiadiazole
CID 57018319
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole (CID 11037308) is 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole is CCCCCCCCCCCCOc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole?
The InChIKey is HWOTWFCWGMOJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-20-23-22-19(25-20)17-12-14-18(21)15-13-17/h12-15H,2-11,16H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole?
2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole has a molecular weight of 425.44 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-dodecoxy-1,3,4-thiadiazole is sourced from PubChem (CID 11037308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).