(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one

C15H12N4OS — CID 25155047

IUPAC(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(C)nc2s1
InChIInChI=1S/C15H12N4OS/c1-8-13(19-15(16-8)21-9(2)18-19)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-7H,1-2H3,(H,17,20)/b11-7+
InChIKeyPNHQBFVRTUYIFT-YRNVUSSQSA-N
MW296.36 g/mol
LogP2.90
Rot. Bonds1

About (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one

(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 25155047) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID25155047
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(C)nc2s1
InChIInChI=1S/C15H12N4OS/c1-8-13(19-15(16-8)21-9(2)18-19)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-7H,1-2H3,(H,17,20)/b11-7+
InChIKeyPNHQBFVRTUYIFT-YRNVUSSQSA-N
XLogP2.90
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.90
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-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (CID 25155047) is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is Cc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(C)nc2s1.
What is the InChIKey of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is PNHQBFVRTUYIFT-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-8-13(19-15(16-8)21-9(2)18-19)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-7H,1-2H3,(H,17,20)/b11-7+.
What are the key properties of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 25155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).