2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol

C22H20F3N5O2S — CID 137140664

IUPAC2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol
SMILESCN(C)CCOc1ccc(Nc2nc(O)c(C=C3C=Nc4ncccc43)s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2S/c1-30(2)8-9-32-14-5-6-17(16(11-14)22(23,24)25)28-21-29-20(31)18(33-21)10-13-12-27-19-15(13)4-3-7-26-19/h3-7,10-12,31H,8-9H2,1-2H3,(H,28,29)
InChIKeyMXZZSKWVSMAPOV-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.20
Rot. Bonds7

About 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol

2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol (PubChem CID 137140664) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol
PubChem CID137140664
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol
SMILESCN(C)CCOc1ccc(Nc2nc(O)c(C=C3C=Nc4ncccc43)s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2S/c1-30(2)8-9-32-14-5-6-17(16(11-14)22(23,24)25)28-21-29-20(31)18(33-21)10-13-12-27-19-15(13)4-3-7-26-19/h3-7,10-12,31H,8-9H2,1-2H3,(H,28,29)
InChIKeyMXZZSKWVSMAPOV-UHFFFAOYSA-N
XLogP5.20
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol (CID 137140664) is 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol is CN(C)CCOc1ccc(Nc2nc(O)c(C=C3C=Nc4ncccc43)s2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The InChIKey is MXZZSKWVSMAPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-30(2)8-9-32-14-5-6-17(16(11-14)22(23,24)25)28-21-29-20(31)18(33-21)10-13-12-27-19-15(13)4-3-7-26-19/h3-7,10-12,31H,8-9H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol has a molecular weight of 475.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol is sourced from PubChem (CID 137140664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).