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

C18H25N3OS — CID 118714712

IUPAC(2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-4-5-7-10-15(2)19-20-18-21(17(22)14-23-18)13-16-11-8-6-9-12-16/h6,8-9,11-12H,3-5,7,10,13-14H2,1-2H3/b19-15-,20-18+
InChIKeyYUTTVJXZHDHDPX-WZAZMUEISA-N
MW331.48 g/mol
LogP4.46
Rot. Bonds8

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

(2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 118714712) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID118714712
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name(2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-4-5-7-10-15(2)19-20-18-21(17(22)14-23-18)13-16-11-8-6-9-12-16/h6,8-9,11-12H,3-5,7,10,13-14H2,1-2H3/b19-15-,20-18+
InChIKeyYUTTVJXZHDHDPX-WZAZMUEISA-N
XLogP4.46
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 118714712) is (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is YUTTVJXZHDHDPX-WZAZMUEISA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-4-5-7-10-15(2)19-20-18-21(17(22)14-23-18)13-16-11-8-6-9-12-16/h6,8-9,11-12H,3-5,7,10,13-14H2,1-2H3/b19-15-,20-18+.
What are the key properties of (2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-benzyl-2-[(Z)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 331.48 g/mol, XLogP of 4.46, 8 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)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118714712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).