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

C33H27N5O3S — CID 20655259

IUPACbenzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(-c4ccc(OC5CCCCC5)cc4)cc3)s2)cc1
InChIInChI=1S/C33H27N5O3S/c39-33(41-38-30-9-5-4-8-29(30)34-37-38)26-16-14-25(15-17-26)32-36-35-31(42-32)24-12-10-22(11-13-24)23-18-20-28(21-19-23)40-27-6-2-1-3-7-27/h4-5,8-21,27H,1-3,6-7H2
InChIKeyDYHUIPUVDWDEHN-UHFFFAOYSA-N
MW573.68 g/mol
LogP7.26
Rot. Bonds7

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

benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655259) has the molecular formula C33H27N5O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655259
Molecular FormulaC33H27N5O3S
Molecular Weight573.68 g/mol
Exact Mass573.18
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(-c4ccc(OC5CCCCC5)cc4)cc3)s2)cc1
InChIInChI=1S/C33H27N5O3S/c39-33(41-38-30-9-5-4-8-29(30)34-37-38)26-16-14-25(15-17-26)32-36-35-31(42-32)24-12-10-22(11-13-24)23-18-20-28(21-19-23)40-27-6-2-1-3-7-27/h4-5,8-21,27H,1-3,6-7H2
InChIKeyDYHUIPUVDWDEHN-UHFFFAOYSA-N
XLogP7.26
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 57.26
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-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655259) is benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(-c4ccc(OC5CCCCC5)cc4)cc3)s2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is DYHUIPUVDWDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3S/c39-33(41-38-30-9-5-4-8-29(30)34-37-38)26-16-14-25(15-17-26)32-36-35-31(42-32)24-12-10-22(11-13-24)23-18-20-28(21-19-23)40-27-6-2-1-3-7-27/h4-5,8-21,27H,1-3,6-7H2.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 573.68 g/mol, XLogP of 7.26, 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-cyclohexyloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).