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

C30H23N5O4S — CID 20655249

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

benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655249) has the molecular formula C30H23N5O4S and a molecular weight of 549.61 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655249
• Molecular Formula: C30H23N5O4S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.15
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: COCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
• InChI: InChI=1S/C30H23N5O4S/c1-37-18-19-38-25-16-14-21(15-17-25)20-6-8-22(9-7-20)28-32-33-29(40-28)23-10-12-24(13-11-23)30(36)39-35-27-5-3-2-4-26(27)31-34-35/h2-17H,18-19H2,1H3
• InChIKey: JXUODPKZPKIMAR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655249) is benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is JXUODPKZPKIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4S/c1-37-18-19-38-25-16-14-21(15-17-25)20-6-8-22(9-7-20)28-32-33-29(40-28)23-10-12-24(13-11-23)30(36)39-35-27-5-3-2-4-26(27)31-34-35/h2-17H,18-19H2,1H3.

What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 549.61 g/mol, XLogP of 5.58, 9 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-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).