methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate

C24H28N2O3S — CID 21182349

IUPACmethyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-4-5-6-7-8-17-29-21-15-13-19(14-16-21)23-26-25-22(30-23)18-9-11-20(12-10-18)24(27)28-2/h9-16H,3-8,17H2,1-2H3
InChIKeySTVQTTOMZHKZQJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.40
Rot. Bonds11

About methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 21182349) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID21182349
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namemethyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-4-5-6-7-8-17-29-21-15-13-19(14-16-21)23-26-25-22(30-23)18-9-11-20(12-10-18)24(27)28-2/h9-16H,3-8,17H2,1-2H3
InChIKeySTVQTTOMZHKZQJ-UHFFFAOYSA-N
XLogP6.40
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
methyl 4-dec-4-enoxybenzoate
CID 54171291
methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 21182349) is methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is CCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)s2)cc1.
What is the InChIKey of methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is STVQTTOMZHKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-4-5-6-7-8-17-29-21-15-13-19(14-16-21)23-26-25-22(30-23)18-9-11-20(12-10-18)24(27)28-2/h9-16H,3-8,17H2,1-2H3.
What are the key properties of methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 424.57 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 21182349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).