(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H31NO4S — CID 126136339

IUPAC(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H31NO4S/c1-3-31-24-15-21(12-13-23(24)32-18-22-11-7-8-19(2)14-22)16-25-26(29)28(27(30)33-25)17-20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17-18H2,1-2H3/b25-16+
InChIKeyTWKGLCCJKVKFMY-PCLIKHOPSA-N
MW465.62 g/mol
LogP6.59
Rot. Bonds8

About (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126136339) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126136339
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H31NO4S/c1-3-31-24-15-21(12-13-23(24)32-18-22-11-7-8-19(2)14-22)16-25-26(29)28(27(30)33-25)17-20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17-18H2,1-2H3/b25-16+
InChIKeyTWKGLCCJKVKFMY-PCLIKHOPSA-N
XLogP6.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.59
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)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137299
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
propan-2-yl 2-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642425
2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126222101
3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126155405
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276209
N-(4-bromophenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126167459
(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152730
(5E)-3-(cyclohexylmethyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143058
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
(5E)-3-(cyclohexylmethyl)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139143

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126136339) is (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is TWKGLCCJKVKFMY-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-3-31-24-15-21(12-13-23(24)32-18-22-11-7-8-19(2)14-22)16-25-26(29)28(27(30)33-25)17-20-9-5-4-6-10-20/h7-8,11-16,20H,3-6,9-10,17-18H2,1-2H3/b25-16+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.62 g/mol, XLogP of 6.59, 8 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-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).