benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

C28H24N6O4S — CID 154075627

IUPACbenzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCOCCCCOc1ccc(-c2nn3cc(-c4ccccc4C(=O)On4nnc5ccccc54)nc3s2)cc1
InChIInChI=1S/C28H24N6O4S/c1-36-16-6-7-17-37-20-14-12-19(13-15-20)26-31-33-18-24(29-28(33)39-26)21-8-2-3-9-22(21)27(35)38-34-25-11-5-4-10-23(25)30-32-34/h2-5,8-15,18H,6-7,16-17H2,1H3
InChIKeySHTIDSHJYFLXJH-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.94
Rot. Bonds10

About benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 154075627) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
PubChem CID154075627
Molecular FormulaC28H24N6O4S
Molecular Weight540.61 g/mol
Exact Mass540.16
IUPAC Namebenzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCOCCCCOc1ccc(-c2nn3cc(-c4ccccc4C(=O)On4nnc5ccccc54)nc3s2)cc1
InChIInChI=1S/C28H24N6O4S/c1-36-16-6-7-17-37-20-14-12-19(13-15-20)26-31-33-18-24(29-28(33)39-26)21-8-2-3-9-22(21)27(35)38-34-25-11-5-4-10-23(25)30-32-34/h2-5,8-15,18H,6-7,16-17H2,1H3
InChIKeySHTIDSHJYFLXJH-UHFFFAOYSA-N
XLogP4.94
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
CID 20655269
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 22713240
1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 20729346
benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947629
benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
CID 87947625
4-[2-[4-(6-methoxyhexoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carbaldehyde
CID 90702154
benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947409
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 54122033
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 161155612
2-methoxyethyl 6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
CID 154810945
2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
CID 154810948
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 22645378

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (CID 154075627) is benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is COCCCCOc1ccc(-c2nn3cc(-c4ccccc4C(=O)On4nnc5ccccc54)nc3s2)cc1.
What is the InChIKey of benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The InChIKey is SHTIDSHJYFLXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-36-16-6-7-17-37-20-14-12-19(13-15-20)26-31-33-18-24(29-28(33)39-26)21-8-2-3-9-22(21)27(35)38-34-25-11-5-4-10-23(25)30-32-34/h2-5,8-15,18H,6-7,16-17H2,1H3.
What are the key properties of benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 540.61 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[2-[4-(4-methoxybutoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 154075627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).