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

C19H20N2O2S — CID 135404496

IUPAC(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(C)o3)S2)cc1
InChIInChI=1S/C19H20N2O2S/c1-3-4-5-14-7-9-15(10-8-14)20-19-21-18(22)17(24-19)12-16-11-6-13(2)23-16/h6-12H,3-5H2,1-2H3,(H,20,21,22)/b17-12+
InChIKeyQCHWVJWMBBVEAZ-SFQUDFHCSA-N
MW340.45 g/mol
LogP4.82
Rot. Bonds5

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

(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135404496) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135404496
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(C)o3)S2)cc1
InChIInChI=1S/C19H20N2O2S/c1-3-4-5-14-7-9-15(10-8-14)20-19-21-18(22)17(24-19)12-16-11-6-13(2)23-16/h6-12H,3-5H2,1-2H3,(H,20,21,22)/b17-12+
InChIKeyQCHWVJWMBBVEAZ-SFQUDFHCSA-N
XLogP4.82
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135440894
2-(4-butylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483142
(5E)-2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135507900
2-(4-butylphenyl)imino-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135483061
(5E)-2-(3-chloro-4-fluorophenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766127
(5Z)-2-(4-butylphenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834729
(5Z)-2-(4-butylphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135507964
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
(5Z)-2-(4-ethoxyphenyl)imino-5-[(5-iodofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135439009
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136727980
2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765879

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135404496) is (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(C)o3)S2)cc1.
What is the InChIKey of (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QCHWVJWMBBVEAZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-4-5-14-7-9-15(10-8-14)20-19-21-18(22)17(24-19)12-16-11-6-13(2)23-16/h6-12H,3-5H2,1-2H3,(H,20,21,22)/b17-12+.
What are the key properties of (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135404496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).