(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one

C16H13N3O2S — CID 70684411

IUPAC(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
SMILESCOc1nc2sccn2c1/C=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-18-12-6-4-3-5-10(12)11(15(18)20)9-13-14(21-2)17-16-19(13)7-8-22-16/h3-9H,1-2H3/b11-9+
InChIKeyUADXXKDWMVXBLP-PKNBQFBNSA-N
MW311.37 g/mol
LogP2.92
Rot. Bonds2

About (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one

(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one (PubChem CID 70684411) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
PubChem CID70684411
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
SMILESCOc1nc2sccn2c1/C=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-18-12-6-4-3-5-10(12)11(15(18)20)9-13-14(21-2)17-16-19(13)7-8-22-16/h3-9H,1-2H3/b11-9+
InChIKeyUADXXKDWMVXBLP-PKNBQFBNSA-N
XLogP2.92
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70684410
(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
CID 25155311
(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70686552
5-Methoxy-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
CID 70692875
(3E)-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70694913
(3E)-6-chloro-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70696962
(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 155516965
(3E)-5-methoxy-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 155526721
(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
CID 155543924
3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 155553038
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
CID 24205817
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 24206017

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one (CID 70684411) is (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one is COc1nc2sccn2c1/C=C1/C(=O)N(C)c2ccccc21.
What is the InChIKey of (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The InChIKey is UADXXKDWMVXBLP-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-18-12-6-4-3-5-10(12)11(15(18)20)9-13-14(21-2)17-16-19(13)7-8-22-16/h3-9H,1-2H3/b11-9+.
What are the key properties of (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
(3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one has a molecular weight of 311.37 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 70684411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).