(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C17H22N2O2S — CID 126217318

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1
InChIInChI=1S/C17H22N2O2S/c1-11(2)18-17-19(12(3)4)16(20)15(22-17)10-13-6-8-14(21-5)9-7-13/h6-12H,1-5H3/b15-10+,18-17-
InChIKeyHUKBHLGEVMLWAB-RUCSPORFSA-N
MW318.44 g/mol
LogP3.78
Rot. Bonds4

About (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217318) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
PubChem CID126217318
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1
InChIInChI=1S/C17H22N2O2S/c1-11(2)18-17-19(12(3)4)16(20)15(22-17)10-13-6-8-14(21-5)9-7-13/h6-12H,1-5H3/b15-10+,18-17-
InChIKeyHUKBHLGEVMLWAB-RUCSPORFSA-N
XLogP3.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217784
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126221575
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126223099
methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126216175
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217895
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214940
(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217415
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126215187
methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126223307

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217318) is (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is HUKBHLGEVMLWAB-RUCSPORFSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11(2)18-17-19(12(3)4)16(20)15(22-17)10-13-6-8-14(21-5)9-7-13/h6-12H,1-5H3/b15-10+,18-17-.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).