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

C29H21N5O3S — CID 20655261

IUPACbenzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C29H21N5O3S/c1-2-36-24-17-15-20(16-18-24)19-7-9-21(10-8-19)27-31-32-28(38-27)22-11-13-23(14-12-22)29(35)37-34-26-6-4-3-5-25(26)30-33-34/h3-18H,2H2,1H3
InChIKeyXSNBFUGAZRPUDD-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.95
Rot. Bonds7

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

benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655261) has the molecular formula C29H21N5O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655261
Molecular FormulaC29H21N5O3S
Molecular Weight519.59 g/mol
Exact Mass519.14
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C29H21N5O3S/c1-2-36-24-17-15-20(16-18-24)19-7-9-21(10-8-19)27-31-32-28(38-27)22-11-13-23(14-12-22)29(35)37-34-26-6-4-3-5-25(26)30-33-34/h3-18H,2H2,1H3
InChIKeyXSNBFUGAZRPUDD-UHFFFAOYSA-N
XLogP5.95
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655261) is benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is XSNBFUGAZRPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O3S/c1-2-36-24-17-15-20(16-18-24)19-7-9-21(10-8-19)27-31-32-28(38-27)22-11-13-23(14-12-22)29(35)37-34-26-6-4-3-5-25(26)30-33-34/h3-18H,2H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 519.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).