(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C17H24N2O2S — CID 6137227

IUPAC(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CCCC
InChIInChI=1S/C17H24N2O2S/c1-4-6-10-18-17-19(11-7-5-2)16(20)15(22-17)12-14-9-8-13(3)21-14/h8-9,12H,4-7,10-11H2,1-3H3/b15-12+,18-17-
InChIKeyKQXSOLFLUVGZTO-WBZXNMJOSA-N
MW320.46 g/mol
LogP4.46
Rot. Bonds7

About (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 6137227) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID6137227
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CCCC
InChIInChI=1S/C17H24N2O2S/c1-4-6-10-18-17-19(11-7-5-2)16(20)15(22-17)12-14-9-8-13(3)21-14/h8-9,12H,4-7,10-11H2,1-3H3/b15-12+,18-17-
InChIKeyKQXSOLFLUVGZTO-WBZXNMJOSA-N
XLogP4.46
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-butylimino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4515527
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515536
4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502
(5Z)-5-[(5-phenylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-(3-phenylpropylimino)-1,3-thiazolidin-4-one
CID 135024367
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528513
methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 21231925

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 6137227) is (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CCCC.
What is the InChIKey of (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KQXSOLFLUVGZTO-WBZXNMJOSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-6-10-18-17-19(11-7-5-2)16(20)15(22-17)12-14-9-8-13(3)21-14/h8-9,12H,4-7,10-11H2,1-3H3/b15-12+,18-17-.
What are the key properties of (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 320.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).