5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

C21H28N2O3S — CID 3619361

IUPAC5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(N3CCCCCC3)o2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C21H28N2O3S/c24-20-18(27-21(25)23(20)15-16-8-4-3-5-9-16)14-17-10-11-19(26-17)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13,15H2
InChIKeyIDVSWXUKLMDRIR-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.28
Rot. Bonds4

About 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 3619361) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID3619361
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(N3CCCCCC3)o2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C21H28N2O3S/c24-20-18(27-21(25)23(20)15-16-8-4-3-5-9-16)14-17-10-11-19(26-17)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13,15H2
InChIKeyIDVSWXUKLMDRIR-UHFFFAOYSA-N
XLogP5.28
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.28
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'}

Analyze 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

4-[5-[[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 4035511
4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 7321243
(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130954
(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287168
(5E)-3-(cyclohexylmethyl)-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126144276
ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126130318
2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126241746
(5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19131364
(5E)-3-(2-methoxyethyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154946
(5E)-3-(3-chlorophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126222245
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154797
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 3619361) is 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(N3CCCCCC3)o2)C(=O)N1CC1CCCCC1.
What is the InChIKey of 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is IDVSWXUKLMDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c24-20-18(27-21(25)23(20)15-16-8-4-3-5-9-16)14-17-10-11-19(26-17)22-12-6-1-2-7-13-22/h10-11,14,16H,1-9,12-13,15H2.
What are the key properties of 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 388.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3619361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).