3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide

C23H21FN4O3S — CID 75281539

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1OC
InChIInChI=1S/C23H21FN4O3S/c1-30-19-9-7-15(13-20(19)31-2)8-10-21(29)25-12-11-16-14-32-23-26-22(27-28(16)23)17-5-3-4-6-18(17)24/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyMDSUEITYDBHBDX-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.99
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide (PubChem CID 75281539) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
PubChem CID75281539
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1OC
InChIInChI=1S/C23H21FN4O3S/c1-30-19-9-7-15(13-20(19)31-2)8-10-21(29)25-12-11-16-14-32-23-26-22(27-28(16)23)17-5-3-4-6-18(17)24/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyMDSUEITYDBHBDX-UHFFFAOYSA-N
XLogP3.99
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide (CID 75281539) is 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide is COc1ccc(C=CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
The InChIKey is MDSUEITYDBHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-30-19-9-7-15(13-20(19)31-2)8-10-21(29)25-12-11-16-14-32-23-26-22(27-28(16)23)17-5-3-4-6-18(17)24/h3-10,13-14H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide has a molecular weight of 452.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 75281539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).