benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C32H27N5O5S — CID 20655246

IUPACbenzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCOCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C32H27N5O5S/c1-39-18-19-40-20-21-41-27-16-14-23(15-17-27)22-6-8-24(9-7-22)30-34-35-31(43-30)25-10-12-26(13-11-25)32(38)42-37-29-5-3-2-4-28(29)33-36-37/h2-17H,18-21H2,1H3
InChIKeyKRVJAANGIRVKQJ-UHFFFAOYSA-N
MW593.67 g/mol
LogP5.59
Rot. Bonds12

About benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655246) has the molecular formula C32H27N5O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655246
Molecular FormulaC32H27N5O5S
Molecular Weight593.67 g/mol
Exact Mass593.17
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCOCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C32H27N5O5S/c1-39-18-19-40-20-21-41-27-16-14-23(15-17-27)22-6-8-24(9-7-22)30-34-35-31(43-30)25-10-12-26(13-11-25)32(38)42-37-29-5-3-2-4-28(29)33-36-37/h2-17H,18-21H2,1H3
InChIKeyKRVJAANGIRVKQJ-UHFFFAOYSA-N
XLogP5.59
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655246) is benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCOCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is KRVJAANGIRVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-39-18-19-40-20-21-41-27-16-14-23(15-17-27)22-6-8-24(9-7-22)30-34-35-31(43-30)25-10-12-26(13-11-25)32(38)42-37-29-5-3-2-4-28(29)33-36-37/h2-17H,18-21H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 593.67 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).