3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione

C13H11N3OS2 — CID 172749622

IUPAC3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=C2C=Nc3cccnc32)sc1=S
InChIInChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)6-8-7-15-9-4-3-5-14-11(8)9/h3-7,17H,2H2,1H3
InChIKeyRWEIMQFWOLQEET-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.66
Rot. Bonds2

About 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione

3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione (PubChem CID 172749622) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione
PubChem CID172749622
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione
SMILESCCn1c(O)c(C=C2C=Nc3cccnc32)sc1=S
InChIInChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)6-8-7-15-9-4-3-5-14-11(8)9/h3-7,17H,2H2,1H3
InChIKeyRWEIMQFWOLQEET-UHFFFAOYSA-N
XLogP3.66
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione (CID 172749622) is 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione is CCn1c(O)c(C=C2C=Nc3cccnc32)sc1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione?
The InChIKey is RWEIMQFWOLQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-2-16-12(17)10(19-13(16)18)6-8-7-15-9-4-3-5-14-11(8)9/h3-7,17H,2H2,1H3.
What are the key properties of 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione?
3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione has a molecular weight of 289.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-(pyrrolo[3,2-b]pyridin-3-ylidenemethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 172749622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).