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

C32H27N5O4S — CID 20655254

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C32H27N5O4S/c1-39-20-4-5-21-40-27-18-16-23(17-19-27)22-8-10-24(11-9-22)30-34-35-31(42-30)25-12-14-26(15-13-25)32(38)41-37-29-7-3-2-6-28(29)33-36-37/h2-3,6-19H,4-5,20-21H2,1H3
InChIKeyGGCIIXKHAJZZOK-UHFFFAOYSA-N
MW577.67 g/mol
LogP6.36
Rot. Bonds11

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

benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655254) has the molecular formula C32H27N5O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655254
Molecular FormulaC32H27N5O4S
Molecular Weight577.67 g/mol
Exact Mass577.18
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C32H27N5O4S/c1-39-20-4-5-21-40-27-18-16-23(17-19-27)22-8-10-24(11-9-22)30-34-35-31(42-30)25-12-14-26(15-13-25)32(38)41-37-29-7-3-2-6-28(29)33-36-37/h2-3,6-19H,4-5,20-21H2,1H3
InChIKeyGGCIIXKHAJZZOK-UHFFFAOYSA-N
XLogP6.36
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655254) is benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is GGCIIXKHAJZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4S/c1-39-20-4-5-21-40-27-18-16-23(17-19-27)22-8-10-24(11-9-22)30-34-35-31(42-30)25-12-14-26(15-13-25)32(38)41-37-29-7-3-2-6-28(29)33-36-37/h2-3,6-19H,4-5,20-21H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 577.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).