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

C15H11FN4OS — CID 70694911

IUPAC(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(C)nc2s1
InChIInChI=1S/C15H11FN4OS/c1-7-13(20-15(17-7)22-8(2)19-20)6-11-10-5-9(16)3-4-12(10)18-14(11)21/h3-6H,1-2H3,(H,18,21)/b11-6+
InChIKeyJBPRPPQQVWCQNF-IZZDOVSWSA-N
MW314.35 g/mol
LogP3.04
Rot. Bonds1

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

(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 70694911) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one
PubChem CID70694911
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(C)nc2s1
InChIInChI=1S/C15H11FN4OS/c1-7-13(20-15(17-7)22-8(2)19-20)6-11-10-5-9(16)3-4-12(10)18-14(11)21/h3-6H,1-2H3,(H,18,21)/b11-6+
InChIKeyJBPRPPQQVWCQNF-IZZDOVSWSA-N
XLogP3.04
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.04
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]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one (CID 70694911) is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-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]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one is Cc1nn2c(/C=C3/C(=O)Nc4ccc(F)cc43)c(C)nc2s1.
What is the InChIKey of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is JBPRPPQQVWCQNF-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H11FN4OS/c1-7-13(20-15(17-7)22-8(2)19-20)6-11-10-5-9(16)3-4-12(10)18-14(11)21/h3-6H,1-2H3,(H,18,21)/b11-6+.
What are the key properties of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 314.35 g/mol, XLogP of 3.04, 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]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 70694911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).