(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

C15H17NO4S — CID 58223588

IUPAC(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc(O)c1O
InChIInChI=1S/C15H17NO4S/c1-8(2)7-16-14(19)12(21-15(16)20)6-10-4-9(3)13(18)11(17)5-10/h4-6,8,17-18H,7H2,1-3H3/b12-6-
InChIKeyVAABGOKZHMTDHN-SDQBBNPISA-N
MW307.37 g/mol
LogP3.10
Rot. Bonds3

About (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58223588) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID58223588
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc(O)c1O
InChIInChI=1S/C15H17NO4S/c1-8(2)7-16-14(19)12(21-15(16)20)6-10-4-9(3)13(18)11(17)5-10/h4-6,8,17-18H,7H2,1-3H3/b12-6-
InChIKeyVAABGOKZHMTDHN-SDQBBNPISA-N
XLogP3.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044274
N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3976609
5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75628131
(5Z)-3-(1-cyclohexylethyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87348790
(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione
CID 57412331
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 17186129
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 58223588) is (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc(O)c1O.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VAABGOKZHMTDHN-SDQBBNPISA-N. The full InChI is InChI=1S/C15H17NO4S/c1-8(2)7-16-14(19)12(21-15(16)20)6-10-4-9(3)13(18)11(17)5-10/h4-6,8,17-18H,7H2,1-3H3/b12-6-.
What are the key properties of (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 307.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58223588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).