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

C14H17N3OS — CID 118714704

IUPAC(2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-3-11(2)15-16-14-17(13(18)10-19-14)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b15-11-,16-14+
InChIKeyMACWXQXDNZXZNG-RONYGQJDSA-N
MW275.38 g/mol
LogP2.90
Rot. Bonds4

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

(2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 118714704) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID118714704
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-3-11(2)15-16-14-17(13(18)10-19-14)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b15-11-,16-14+
InChIKeyMACWXQXDNZXZNG-RONYGQJDSA-N
XLogP2.90
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.90
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)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 118714704) is (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is MACWXQXDNZXZNG-RONYGQJDSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-3-11(2)15-16-14-17(13(18)10-19-14)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b15-11-,16-14+.
What are the key properties of (2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-benzyl-2-[(Z)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 275.38 g/mol, XLogP of 2.90, 4 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)-butan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).