(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane

C25H33NO4S — CID 145124376

IUPAC(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
SMILESCC.CC.CCc1ccc(/C=C2\SC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1
InChIInChI=1S/C21H21NO4S.2C2H6/c1-4-14-8-10-15(11-9-14)12-18-20(23)22(21(24)27-18)13-16-6-5-7-17(25-2)19(16)26-3;2*1-2/h5-12H,4,13H2,1-3H3;2*1-2H3/b18-12-;;
InChIKeyXRVLDTLAQYCZRL-BRZJQQEKSA-N
MW443.61 g/mol
LogP6.56
Rot. Bonds6

About (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane

(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane (PubChem CID 145124376) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane.

Molecular Properties

Compound Name(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
PubChem CID145124376
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
SMILESCC.CC.CCc1ccc(/C=C2\SC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1
InChIInChI=1S/C21H21NO4S.2C2H6/c1-4-14-8-10-15(11-9-14)12-18-20(23)22(21(24)27-18)13-16-6-5-7-17(25-2)19(16)26-3;2*1-2/h5-12H,4,13H2,1-3H3;2*1-2H3/b18-12-;;
InChIKeyXRVLDTLAQYCZRL-BRZJQQEKSA-N
XLogP6.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 3486613
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376471
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376575
(5E)-5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377256
(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667140
2-[2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3528980
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376867
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 124546374

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The IUPAC name of (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane (CID 145124376) is (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane.
What is the SMILES notation for (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The canonical SMILES for (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane is CC.CC.CCc1ccc(/C=C2\SC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1.
What is the InChIKey of (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The InChIKey is XRVLDTLAQYCZRL-BRZJQQEKSA-N. The full InChI is InChI=1S/C21H21NO4S.2C2H6/c1-4-14-8-10-15(11-9-14)12-18-20(23)22(21(24)27-18)13-16-6-5-7-17(25-2)19(16)26-3;2*1-2/h5-12H,4,13H2,1-3H3;2*1-2H3/b18-12-;;.
What are the key properties of (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
(5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane has a molecular weight of 443.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2,3-dimethoxyphenyl)methyl]-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione;ethane is sourced from PubChem (CID 145124376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).