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

C31H25N5O4S — CID 20655248

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCOCc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O4S/c1-38-18-19-39-20-21-6-8-22(9-7-21)23-10-12-24(13-11-23)29-33-34-30(41-29)25-14-16-26(17-15-25)31(37)40-36-28-5-3-2-4-27(28)32-35-36/h2-17H,18-20H2,1H3
InChIKeyWONVILXRGKXJIL-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.72
Rot. Bonds10

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

benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655248) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655248
Molecular FormulaC31H25N5O4S
Molecular Weight563.64 g/mol
Exact Mass563.16
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCOCc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O4S/c1-38-18-19-39-20-21-6-8-22(9-7-21)23-10-12-24(13-11-23)29-33-34-30(41-29)25-14-16-26(17-15-25)31(37)40-36-28-5-3-2-4-27(28)32-35-36/h2-17H,18-20H2,1H3
InChIKeyWONVILXRGKXJIL-UHFFFAOYSA-N
XLogP5.72
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.72
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'}

Analyze benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(5-methylbenzotriazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 14666482
Benzotriazol-1-yl 4-[5-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655246
Benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655249
Benzotriazol-1-yl 4-[5-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655250
Benzotriazol-1-yl 4-[5-[4-[4-(4-methoxybutoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655254
Benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655256
Benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655257
Benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655259
Benzotriazol-1-yl 4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655261
Benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655262
Benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655265
Benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655267

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655248) is benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCOCc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is WONVILXRGKXJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4S/c1-38-18-19-39-20-21-6-8-22(9-7-21)23-10-12-24(13-11-23)29-33-34-30(41-29)25-14-16-26(17-15-25)31(37)40-36-28-5-3-2-4-27(28)32-35-36/h2-17H,18-20H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 563.64 g/mol, XLogP of 5.72, 10 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-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).