(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one

C16H13N3O2S — CID 155516965

IUPAC(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCOc1nc2sc(C)cn2c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-9-8-19-13(15(21-2)18-16(19)22-9)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-8H,1-2H3,(H,17,20)/b11-7+
InChIKeyBDQGILVGBXJICN-YRNVUSSQSA-N
MW311.37 g/mol
LogP3.21
Rot. Bonds2

About (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one

(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 155516965) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID155516965
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCOc1nc2sc(C)cn2c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-9-8-19-13(15(21-2)18-16(19)22-9)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-8H,1-2H3,(H,17,20)/b11-7+
InChIKeyBDQGILVGBXJICN-YRNVUSSQSA-N
XLogP3.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.21
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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Related Compounds

5-methoxy-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70684410
(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70682322
(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)-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)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 5473339
(3E)-3-[[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
CID 24204573
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
CID 24205817

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one (CID 155516965) is (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one is COc1nc2sc(C)cn2c1/C=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is BDQGILVGBXJICN-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-9-8-19-13(15(21-2)18-16(19)22-9)7-11-10-5-3-4-6-12(10)17-14(11)20/h3-8H,1-2H3,(H,17,20)/b11-7+.
What are the key properties of (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 311.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 155516965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).