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

C30H23N5O3S — CID 20655267

IUPACbenzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C30H23N5O3S/c1-2-19-37-25-17-15-21(16-18-25)20-7-9-22(10-8-20)28-32-33-29(39-28)23-11-13-24(14-12-23)30(36)38-35-27-6-4-3-5-26(27)31-34-35/h3-18H,2,19H2,1H3
InChIKeyPGGVAYSYIIBXTE-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.34
Rot. Bonds8

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

benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655267) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655267
Molecular FormulaC30H23N5O3S
Molecular Weight533.61 g/mol
Exact Mass533.15
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C30H23N5O3S/c1-2-19-37-25-17-15-21(16-18-25)20-7-9-22(10-8-20)28-32-33-29(39-28)23-11-13-24(14-12-23)30(36)38-35-27-6-4-3-5-26(27)31-34-35/h3-18H,2,19H2,1H3
InChIKeyPGGVAYSYIIBXTE-UHFFFAOYSA-N
XLogP6.34
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.34
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-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655267) is benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is PGGVAYSYIIBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-2-19-37-25-17-15-21(16-18-25)20-7-9-22(10-8-20)28-32-33-29(39-28)23-11-13-24(14-12-23)30(36)38-35-27-6-4-3-5-26(27)31-34-35/h3-18H,2,19H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 533.61 g/mol, XLogP of 6.34, 8 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-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).