5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol

C26H26F3N5O3S — CID 123143382

IUPAC5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol
SMILESCOc1ccc(C=C(c2ccc3[nH]ncc3c2)c2sc(NCCN3CCOCC3)nc2O)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O3S/c1-36-19-4-2-17(21(14-19)26(27,28)29)13-20(16-3-5-22-18(12-16)15-31-33-22)23-24(35)32-25(38-23)30-6-7-34-8-10-37-11-9-34/h2-5,12-15,35H,6-11H2,1H3,(H,30,32)(H,31,33)
InChIKeyYMFALRBOSHUOHO-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.09
Rot. Bonds8

About 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol

5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol (PubChem CID 123143382) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol
PubChem CID123143382
Molecular FormulaC26H26F3N5O3S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol
SMILESCOc1ccc(C=C(c2ccc3[nH]ncc3c2)c2sc(NCCN3CCOCC3)nc2O)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O3S/c1-36-19-4-2-17(21(14-19)26(27,28)29)13-20(16-3-5-22-18(12-16)15-31-33-22)23-24(35)32-25(38-23)30-6-7-34-8-10-37-11-9-34/h2-5,12-15,35H,6-11H2,1H3,(H,30,32)(H,31,33)
InChIKeyYMFALRBOSHUOHO-UHFFFAOYSA-N
XLogP5.09
TPSA95.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol?
The IUPAC name of 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol (CID 123143382) is 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol is COc1ccc(C=C(c2ccc3[nH]ncc3c2)c2sc(NCCN3CCOCC3)nc2O)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol?
The InChIKey is YMFALRBOSHUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-36-19-4-2-17(21(14-19)26(27,28)29)13-20(16-3-5-22-18(12-16)15-31-33-22)23-24(35)32-25(38-23)30-6-7-34-8-10-37-11-9-34/h2-5,12-15,35H,6-11H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol?
5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol has a molecular weight of 545.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-indazol-5-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazol-4-ol is sourced from PubChem (CID 123143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).