2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C16H18N3O4S- — CID 135622445

IUPAC2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-8-23-12-6-4-11(5-7-12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/p-1/b17-10-/t13-/m1/s1
InChIKeyRVOMZLJKDLSPIS-OMJMQIJPSA-M
MW348.40 g/mol
LogP0.93
Rot. Bonds8

About 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135622445) has the molecular formula C16H18N3O4S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135622445
Molecular FormulaC16H18N3O4S-
Molecular Weight348.40 g/mol
Exact Mass348.10
IUPAC Name2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCCCCOc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-8-23-12-6-4-11(5-7-12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/p-1/b17-10-/t13-/m1/s1
InChIKeyRVOMZLJKDLSPIS-OMJMQIJPSA-M
XLogP0.93
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135748103
2-[(2Z,5R)-2-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135874355
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866
2-[(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135830969
2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852235
2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135923470
(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628343
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136695976
(2Z)-2-[(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135850652
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135622445) is 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is CCCCOc1ccc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is RVOMZLJKDLSPIS-OMJMQIJPSA-M. The full InChI is InChI=1S/C16H19N3O4S/c1-2-3-8-23-12-6-4-11(5-7-12)10-17-19-16-18-15(22)13(24-16)9-14(20)21/h4-7,10,13H,2-3,8-9H2,1H3,(H,20,21)(H,18,19,22)/p-1/b17-10-/t13-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135622445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).