3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one

C19H19N3OS — CID 91162252

IUPAC3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=CN(c1ccccc1)N1CCSCC1
InChIInChI=1S/C19H19N3OS/c23-19-17(16-8-4-5-9-18(16)20-19)14-22(15-6-2-1-3-7-15)21-10-12-24-13-11-21/h1-9,14H,10-13H2,(H,20,23)
InChIKeyCPQMMXLQUPFGRK-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.45
Rot. Bonds3

About 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one

3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one (PubChem CID 91162252) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one
PubChem CID91162252
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=CN(c1ccccc1)N1CCSCC1
InChIInChI=1S/C19H19N3OS/c23-19-17(16-8-4-5-9-18(16)20-19)14-22(15-6-2-1-3-7-15)21-10-12-24-13-11-21/h1-9,14H,10-13H2,(H,20,23)
InChIKeyCPQMMXLQUPFGRK-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one?
The IUPAC name of 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one (CID 91162252) is 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=CN(c1ccccc1)N1CCSCC1.
What is the InChIKey of 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one?
The InChIKey is CPQMMXLQUPFGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c23-19-17(16-8-4-5-9-18(16)20-19)14-22(15-6-2-1-3-7-15)21-10-12-24-13-11-21/h1-9,14H,10-13H2,(H,20,23).
What are the key properties of 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one?
3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one has a molecular weight of 337.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-thiomorpholin-4-ylanilino)methylidene]-1H-indol-2-one is sourced from PubChem (CID 91162252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).