3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

C23H23FN4O4S — CID 108752208

IUPAC3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc(OCC)c1OCC
InChIInChI=1S/C23H23FN4O4S/c1-4-30-18-11-15(12-19(31-5-2)20(18)32-6-3)21(29)25-22-26-23-28(27-22)17(13-33-23)14-7-9-16(24)10-8-14/h7-13H,4-6H2,1-3H3,(H,25,27,29)
InChIKeyBIDPTTCYJYENEZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.05
Rot. Bonds9

About 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (PubChem CID 108752208) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
PubChem CID108752208
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc(OCC)c1OCC
InChIInChI=1S/C23H23FN4O4S/c1-4-30-18-11-15(12-19(31-5-2)20(18)32-6-3)21(29)25-22-26-23-28(27-22)17(13-33-23)14-7-9-16(24)10-8-14/h7-13H,4-6H2,1-3H3,(H,25,27,29)
InChIKeyBIDPTTCYJYENEZ-UHFFFAOYSA-N
XLogP5.05
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4,5-triethoxybenzamide
CID 108752346
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethoxybenzamide
CID 108752185
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728393
3-bromo-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752211
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
2-(2-ethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728300
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752306
5-chloro-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752239
2-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108728353
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (CID 108752208) is 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is CCOc1cc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
The InChIKey is BIDPTTCYJYENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-4-30-18-11-15(12-19(31-5-2)20(18)32-6-3)21(29)25-22-26-23-28(27-22)17(13-33-23)14-7-9-16(24)10-8-14/h7-13H,4-6H2,1-3H3,(H,25,27,29).
What are the key properties of 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?
3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is sourced from PubChem (CID 108752208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).