methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C22H29N3O3S — CID 139218576

IUPACmethyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCCCC/C=N/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-4-5-6-7-8-9-13-16-23-24-22-25(18-14-11-10-12-15-18)21(27)19(29-22)17-20(26)28-2/h10-12,14-17H,3-9,13H2,1-2H3/b19-17-,23-16+,24-22-
InChIKeyLJGPYSJDBUCHPV-FVSAQQSRSA-N
MW415.56 g/mol
LogP5.31
Rot. Bonds11

About methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139218576) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139218576
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namemethyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCCCC/C=N/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-4-5-6-7-8-9-13-16-23-24-22-25(18-14-11-10-12-15-18)21(27)19(29-22)17-20(26)28-2/h10-12,14-17H,3-9,13H2,1-2H3/b19-17-,23-16+,24-22-
InChIKeyLJGPYSJDBUCHPV-FVSAQQSRSA-N
XLogP5.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 139218576) is methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is CCCCCCCCC/C=N/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1.
What is the InChIKey of methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LJGPYSJDBUCHPV-FVSAQQSRSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-4-5-6-7-8-9-13-16-23-24-22-25(18-14-11-10-12-15-18)21(27)19(29-22)17-20(26)28-2/h10-12,14-17H,3-9,13H2,1-2H3/b19-17-,23-16+,24-22-.
What are the key properties of methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 415.56 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-2-[(E)-decylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139218576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).