(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one

C18H25N3O2S — CID 136695976

IUPAC(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
SMILESCCCCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C18H25N3O2S/c1-3-4-5-6-7-12-23-16-10-8-15(9-11-16)13-19-21-18-20-17(22)14(2)24-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,21,22)/b19-13-/t14-/m0/s1
InChIKeyZRHYXKCBTZHXRL-QIQQCEGHSA-N
MW347.48 g/mol
LogP3.98
Rot. Bonds9

About (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one

(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 136695976) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
PubChem CID136695976
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
SMILESCCCCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C18H25N3O2S/c1-3-4-5-6-7-12-23-16-10-8-15(9-11-16)13-19-21-18-20-17(22)14(2)24-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,21,22)/b19-13-/t14-/m0/s1
InChIKeyZRHYXKCBTZHXRL-QIQQCEGHSA-N
XLogP3.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628343
(2Z)-2-[(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135850652
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711096
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
2-[(4-nonoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574506
2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576004
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
(2E)-5-methyl-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135925722
(2Z,5S)-5-methyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852057

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one (CID 136695976) is (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one is CCCCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@H](C)S2)cc1.
What is the InChIKey of (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is ZRHYXKCBTZHXRL-QIQQCEGHSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-4-5-6-7-12-23-16-10-8-15(9-11-16)13-19-21-18-20-17(22)14(2)24-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,21,22)/b19-13-/t14-/m0/s1.
What are the key properties of (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one?
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 347.48 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136695976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).