2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one

C12H11N3OS — CID 164535879

IUPAC2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cccc2c1ccn2C
InChIInChI=1S/C12H11N3OS/c1-14-6-5-8-9(14)3-2-4-10(8)15-11(16)7-17-12(15)13/h2-6,13H,7H2,1H3/b13-12-
InChIKeyXARLJJIFJRTKDL-SEYXRHQNSA-N
MW245.31 g/mol
LogP2.19
Rot. Bonds1

About 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one

2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one (PubChem CID 164535879) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one
PubChem CID164535879
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cccc2c1ccn2C
InChIInChI=1S/C12H11N3OS/c1-14-6-5-8-9(14)3-2-4-10(8)15-11(16)7-17-12(15)13/h2-6,13H,7H2,1H3/b13-12-
InChIKeyXARLJJIFJRTKDL-SEYXRHQNSA-N
XLogP2.19
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one (CID 164535879) is 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cccc2c1ccn2C.
What is the InChIKey of 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is XARLJJIFJRTKDL-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-14-6-5-8-9(14)3-2-4-10(8)15-11(16)7-17-12(15)13/h2-6,13H,7H2,1H3/b13-12-.
What are the key properties of 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one?
2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 245.31 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(1-methylindol-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 164535879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).