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

C20H14N4OS — CID 155816046

IUPAC(3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3ccccc3)nc2s1
InChIInChI=1S/C20H14N4OS/c1-12-23-24-17(11-15-14-9-5-6-10-16(14)21-19(15)25)18(22-20(24)26-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,25)/b15-11+
InChIKeyNLIITVWPMBINPD-RVDMUPIBSA-N
MW358.43 g/mol
LogP4.26
Rot. Bonds2

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

(3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 155816046) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID155816046
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name(3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3ccccc3)nc2s1
InChIInChI=1S/C20H14N4OS/c1-12-23-24-17(11-15-14-9-5-6-10-16(14)21-19(15)25)18(22-20(24)26-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,25)/b15-11+
InChIKeyNLIITVWPMBINPD-RVDMUPIBSA-N
XLogP4.26
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.26
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-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (CID 155816046) is (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is Cc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3ccccc3)nc2s1.
What is the InChIKey of (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is NLIITVWPMBINPD-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-12-23-24-17(11-15-14-9-5-6-10-16(14)21-19(15)25)18(22-20(24)26-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,25)/b15-11+.
What are the key properties of (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 358.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 155816046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).