(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H28INO4S — CID 126132171

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H28INO4S/c1-4-27-18-11-16(10-17(23)20(18)28-14(2)3)12-19-21(25)24(22(26)29-19)13-15-8-6-5-7-9-15/h10-12,14-15H,4-9,13H2,1-3H3/b19-12+
InChIKeyGBTOIIBTMXZRTP-XDHOZWIPSA-N
MW529.44 g/mol
LogP6.09
Rot. Bonds7

About (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126132171) has the molecular formula C22H28INO4S and a molecular weight of 529.44 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126132171
Molecular FormulaC22H28INO4S
Molecular Weight529.44 g/mol
Exact Mass529.08
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H28INO4S/c1-4-27-18-11-16(10-17(23)20(18)28-14(2)3)12-19-21(25)24(22(26)29-19)13-15-8-6-5-7-9-15/h10-12,14-15H,4-9,13H2,1-3H3/b19-12+
InChIKeyGBTOIIBTMXZRTP-XDHOZWIPSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139143
propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126109309
2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126149843
(5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143915
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
(5E)-3-(cyclohexylmethyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139684
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126138356
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126131252
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126142606
(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139717
(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140702
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126132171) is (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OC(C)C.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GBTOIIBTMXZRTP-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H28INO4S/c1-4-27-18-11-16(10-17(23)20(18)28-14(2)3)12-19-21(25)24(22(26)29-19)13-15-8-6-5-7-9-15/h10-12,14-15H,4-9,13H2,1-3H3/b19-12+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.44 g/mol, XLogP of 6.09, 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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126132171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).