3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one

C23H14N4OS — CID 155547504

IUPAC3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESO=C1Nc2c(ccc3ccccc23)C1=Cc1c(-c2ccncc2)nc2sccn12
InChIInChI=1S/C23H14N4OS/c28-22-18(17-6-5-14-3-1-2-4-16(14)21(17)25-22)13-19-20(15-7-9-24-10-8-15)26-23-27(19)11-12-29-23/h1-13H,(H,25,28)
InChIKeyJCEBUDUCKDNPCG-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.10
Rot. Bonds2

About 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one

3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (PubChem CID 155547504) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.

Molecular Properties

Compound Name3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
PubChem CID155547504
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESO=C1Nc2c(ccc3ccccc23)C1=Cc1c(-c2ccncc2)nc2sccn12
InChIInChI=1S/C23H14N4OS/c28-22-18(17-6-5-14-3-1-2-4-16(14)21(17)25-22)13-19-20(15-7-9-24-10-8-15)26-23-27(19)11-12-29-23/h1-13H,(H,25,28)
InChIKeyJCEBUDUCKDNPCG-UHFFFAOYSA-N
XLogP5.10
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The IUPAC name of 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (CID 155547504) is 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.
What is the SMILES notation for 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The canonical SMILES for 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is O=C1Nc2c(ccc3ccccc23)C1=Cc1c(-c2ccncc2)nc2sccn12.
What is the InChIKey of 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The InChIKey is JCEBUDUCKDNPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS/c28-22-18(17-6-5-14-3-1-2-4-16(14)21(17)25-22)13-19-20(15-7-9-24-10-8-15)26-23-27(19)11-12-29-23/h1-13H,(H,25,28).
What are the key properties of 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one has a molecular weight of 394.46 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is sourced from PubChem (CID 155547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).