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

C21H20ClN5O2S — CID 137082220

IUPAC2-[2-chloro-4-[2-(dimethylamino)ethoxy]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(Cl)c1
InChIInChI=1S/C21H20ClN5O2S/c1-27(2)8-9-29-14-5-6-17(16(22)11-14)25-21-26-20(28)18(30-21)10-13-12-24-19-15(13)4-3-7-23-19/h3-7,10-12,28H,8-9H2,1-2H3,(H,25,26)
InChIKeyJOZIUTMVLPXXHN-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.84
Rot. Bonds7

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

2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol (PubChem CID 137082220) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol
PubChem CID137082220
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name2-[2-chloro-4-[2-(dimethylamino)ethoxy]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(Cl)c1
InChIInChI=1S/C21H20ClN5O2S/c1-27(2)8-9-29-14-5-6-17(16(22)11-14)25-21-26-20(28)18(30-21)10-13-12-24-19-15(13)4-3-7-23-19/h3-7,10-12,28H,8-9H2,1-2H3,(H,25,26)
InChIKeyJOZIUTMVLPXXHN-UHFFFAOYSA-N
XLogP4.84
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The IUPAC name of 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol (CID 137082220) is 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol.
What is the SMILES notation for 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The canonical SMILES for 2-[2-chloro-4-[2-(dimethylamino)ethoxy]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(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
The InChIKey is JOZIUTMVLPXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-27(2)8-9-29-14-5-6-17(16(22)11-14)25-21-26-20(28)18(30-21)10-13-12-24-19-15(13)4-3-7-23-19/h3-7,10-12,28H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol?
2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol has a molecular weight of 441.94 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1,3-thiazol-4-ol is sourced from PubChem (CID 137082220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).