(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

C17H23N3OS — CID 118714711

IUPAC(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC/C(CC)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-5-11-15(4-2)18-19-17-20(16(21)13-22-17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3/b18-15-,19-17+
InChIKeyJTXQGBHTZFDUQF-KRFFEMNTSA-N
MW317.46 g/mol
LogP4.07
Rot. Bonds7

About (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 118714711) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID118714711
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC/C(CC)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H23N3OS/c1-3-5-11-15(4-2)18-19-17-20(16(21)13-22-17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3/b18-15-,19-17+
InChIKeyJTXQGBHTZFDUQF-KRFFEMNTSA-N
XLogP4.07
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 118714711) is (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCC/C(CC)=N\N=C1\SCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is JTXQGBHTZFDUQF-KRFFEMNTSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-5-11-15(4-2)18-19-17-20(16(21)13-22-17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3/b18-15-,19-17+.
What are the key properties of (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 317.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-benzyl-2-[(Z)-heptan-3-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118714711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).