(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H27NO4S — CID 126131647

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(OCC)c1
InChIInChI=1S/C21H27NO4S/c1-3-25-17-11-10-16(18(13-17)26-4-2)12-19-20(23)22(21(24)27-19)14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3/b19-12+
InChIKeyLVZALMDBGBLEIM-XDHOZWIPSA-N
MW389.52 g/mol
LogP5.10
Rot. Bonds7

About (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126131647) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126131647
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(OCC)c1
InChIInChI=1S/C21H27NO4S/c1-3-25-17-11-10-16(18(13-17)26-4-2)12-19-20(23)22(21(24)27-19)14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3/b19-12+
InChIKeyLVZALMDBGBLEIM-XDHOZWIPSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.10
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

(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126152754
(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154609
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3958527
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139143
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136339
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498946
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126132171
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137299

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126131647) is (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(OCC)c1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LVZALMDBGBLEIM-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-25-17-11-10-16(18(13-17)26-4-2)12-19-20(23)22(21(24)27-19)14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3/b19-12+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 389.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).