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

C23H14N4OS — CID 155564696

IUPAC(3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESO=C1Nc2c(ccc3ccccc23)/C1=C\c1c(-c2cccnc2)nc2sccn12
InChIInChI=1S/C23H14N4OS/c28-22-18(17-8-7-14-4-1-2-6-16(14)21(17)25-22)12-19-20(15-5-3-9-24-13-15)26-23-27(19)10-11-29-23/h1-13H,(H,25,28)/b18-12+
InChIKeyJIQDIQZQKYASFP-LDADJPATSA-N
MW394.46 g/mol
LogP5.10
Rot. Bonds2

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

(3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (PubChem CID 155564696) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
PubChem CID155564696
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name(3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESO=C1Nc2c(ccc3ccccc23)/C1=C\c1c(-c2cccnc2)nc2sccn12
InChIInChI=1S/C23H14N4OS/c28-22-18(17-8-7-14-4-1-2-6-16(14)21(17)25-22)12-19-20(15-5-3-9-24-13-15)26-23-27(19)10-11-29-23/h1-13H,(H,25,28)/b18-12+
InChIKeyJIQDIQZQKYASFP-LDADJPATSA-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 (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The IUPAC name of (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (CID 155564696) is (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.
What is the SMILES notation for (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The canonical SMILES for (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is O=C1Nc2c(ccc3ccccc23)/C1=C\c1c(-c2cccnc2)nc2sccn12.
What is the InChIKey of (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The InChIKey is JIQDIQZQKYASFP-LDADJPATSA-N. The full InChI is InChI=1S/C23H14N4OS/c28-22-18(17-8-7-14-4-1-2-6-16(14)21(17)25-22)12-19-20(15-5-3-9-24-13-15)26-23-27(19)10-11-29-23/h1-13H,(H,25,28)/b18-12+.
What are the key properties of (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
(3E)-3-[(6-pyridin-3-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 (3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is sourced from PubChem (CID 155564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).