ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C20H19N3O5S2 — CID 154584437

IUPACethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\S/C(=N\NS(=O)(=O)c2ccc(C)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19N3O5S2/c1-3-28-18(24)13-17-19(25)23(15-7-5-4-6-8-15)20(29-17)21-22-30(26,27)16-11-9-14(2)10-12-16/h4-13,22H,3H2,1-2H3/b17-13-,21-20-
InChIKeyCTFLGZHBRJWCCA-GERRWAMXSA-N
MW445.52 g/mol
LogP2.77
Rot. Bonds6

About ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 154584437) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID154584437
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Nameethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\S/C(=N\NS(=O)(=O)c2ccc(C)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H19N3O5S2/c1-3-28-18(24)13-17-19(25)23(15-7-5-4-6-8-15)20(29-17)21-22-30(26,27)16-11-9-14(2)10-12-16/h4-13,22H,3H2,1-2H3/b17-13-,21-20-
InChIKeyCTFLGZHBRJWCCA-GERRWAMXSA-N
XLogP2.77
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
methyl 2-[2-[(4-nitrophenyl)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 73262756
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 1497119
methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 90668337
ethyl (2S,3E)-2-methyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylpropanoate
CID 92527840
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 22305747
(5Z)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 44886232
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 154584437) is ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=C1\S/C(=N\NS(=O)(=O)c2ccc(C)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is CTFLGZHBRJWCCA-GERRWAMXSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-28-18(24)13-17-19(25)23(15-7-5-4-6-8-15)20(29-17)21-22-30(26,27)16-11-9-14(2)10-12-16/h4-13,22H,3H2,1-2H3/b17-13-,21-20-.
What are the key properties of ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 445.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 154584437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).