methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate

C16H17N3O5S2 — CID 139216992

IUPACmethyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17N3O5S2/c1-4-9-19-15(21)13(10-14(20)24-3)25-16(19)17-18-26(22,23)12-7-5-11(2)6-8-12/h4-8,10,18H,1,9H2,2-3H3/b13-10-,17-16+
InChIKeyNNWNQDQEONSXJI-AUCNZSTQSA-N
MW395.46 g/mol
LogP1.36
Rot. Bonds6

About methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139216992) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139216992
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Namemethyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17N3O5S2/c1-4-9-19-15(21)13(10-14(20)24-3)25-16(19)17-18-26(22,23)12-7-5-11(2)6-8-12/h4-8,10,18H,1,9H2,2-3H3/b13-10-,17-16+
InChIKeyNNWNQDQEONSXJI-AUCNZSTQSA-N
XLogP1.36
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate (CID 139216992) is methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate is C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is NNWNQDQEONSXJI-AUCNZSTQSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-4-9-19-15(21)13(10-14(20)24-3)25-16(19)17-18-26(22,23)12-7-5-11(2)6-8-12/h4-8,10,18H,1,9H2,2-3H3/b13-10-,17-16+.
What are the key properties of methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 395.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139216992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).