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

C18H17N3O2S — CID 5473340

IUPAC(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(C)nc3sc(C)cn13)C(=O)N2C
InChIInChI=1S/C18H17N3O2S/c1-10-9-21-16(11(2)19-18(21)24-10)8-14-13-7-12(23-4)5-6-15(13)20(3)17(14)22/h5-9H,1-4H3/b14-8+
InChIKeyQTAGQBQWZDQICF-RIYZIHGNSA-N
MW339.42 g/mol
LogP3.54
Rot. Bonds2

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

(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one (PubChem CID 5473340) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one
PubChem CID5473340
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(C)nc3sc(C)cn13)C(=O)N2C
InChIInChI=1S/C18H17N3O2S/c1-10-9-21-16(11(2)19-18(21)24-10)8-14-13-7-12(23-4)5-6-15(13)20(3)17(14)22/h5-9H,1-4H3/b14-8+
InChIKeyQTAGQBQWZDQICF-RIYZIHGNSA-N
XLogP3.54
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one (CID 5473340) is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one is COc1ccc2c(c1)/C(=C\c1c(C)nc3sc(C)cn13)C(=O)N2C.
What is the InChIKey of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one?
The InChIKey is QTAGQBQWZDQICF-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-9-21-16(11(2)19-18(21)24-10)8-14-13-7-12(23-4)5-6-15(13)20(3)17(14)22/h5-9H,1-4H3/b14-8+.
What are the key properties of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one?
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 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]thiazol-5-yl)methylidene]-5-methoxy-1-methylindol-2-one is sourced from PubChem (CID 5473340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).