methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate

C19H26N2O2S — CID 23035824

IUPACmethyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate
SMILESCCCCCCCCCc1nnc(-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C19H26N2O2S/c1-3-4-5-6-7-8-9-10-17-20-21-18(24-17)15-11-13-16(14-12-15)19(22)23-2/h11-14H,3-10H2,1-2H3
InChIKeyQWKQZXKNVULRJZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.28
Rot. Bonds10

About methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate

methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate (PubChem CID 23035824) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate
PubChem CID23035824
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Namemethyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate
SMILESCCCCCCCCCc1nnc(-c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C19H26N2O2S/c1-3-4-5-6-7-8-9-10-17-20-21-18(24-17)15-11-13-16(14-12-15)19(22)23-2/h11-14H,3-10H2,1-2H3
InChIKeyQWKQZXKNVULRJZ-UHFFFAOYSA-N
XLogP5.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate (CID 23035824) is methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate is CCCCCCCCCc1nnc(-c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate?
The InChIKey is QWKQZXKNVULRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-3-4-5-6-7-8-9-10-17-20-21-18(24-17)15-11-13-16(14-12-15)19(22)23-2/h11-14H,3-10H2,1-2H3.
What are the key properties of methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate?
methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate has a molecular weight of 346.50 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-nonyl-1,3,4-thiadiazol-2-yl)benzoate is sourced from PubChem (CID 23035824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).