butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate

C21H30N2O3S — CID 102382417

IUPACbutyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2nnc(C(=O)OCCCC)s2)cc1
InChIInChI=1S/C21H30N2O3S/c1-3-5-7-8-9-10-16-25-18-13-11-17(12-14-18)19-22-23-20(27-19)21(24)26-15-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyYVTPYUNDUXMXNU-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.90
Rot. Bonds13

About butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate

butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 102382417) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID102382417
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Namebutyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2nnc(C(=O)OCCCC)s2)cc1
InChIInChI=1S/C21H30N2O3S/c1-3-5-7-8-9-10-16-25-18-13-11-17(12-14-18)19-22-23-20(27-19)21(24)26-15-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyYVTPYUNDUXMXNU-UHFFFAOYSA-N
XLogP5.90
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
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
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate (CID 102382417) is butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate is CCCCCCCCOc1ccc(-c2nnc(C(=O)OCCCC)s2)cc1.
What is the InChIKey of butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YVTPYUNDUXMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-3-5-7-8-9-10-16-25-18-13-11-17(12-14-18)19-22-23-20(27-19)21(24)26-15-6-4-2/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate?
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 102382417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).