(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H17IN2O2S — CID 137089491

IUPAC(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(I)cc4)o3)S2)c(C)c1
InChIInChI=1S/C22H17IN2O2S/c1-13-3-9-18(14(2)11-13)24-22-25-21(26)20(28-22)12-17-8-10-19(27-17)15-4-6-16(23)7-5-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+
InChIKeyHXLYVEVDSKRPEX-UDWIEESQSA-N
MW500.36 g/mol
LogP6.06
Rot. Bonds3

About (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137089491) has the molecular formula C22H17IN2O2S and a molecular weight of 500.36 g/mol. Its IUPAC name is (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137089491
Molecular FormulaC22H17IN2O2S
Molecular Weight500.36 g/mol
Exact Mass500.01
IUPAC Name(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(I)cc4)o3)S2)c(C)c1
InChIInChI=1S/C22H17IN2O2S/c1-13-3-9-18(14(2)11-13)24-22-25-21(26)20(28-22)12-17-8-10-19(27-17)15-4-6-16(23)7-5-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+
InChIKeyHXLYVEVDSKRPEX-UDWIEESQSA-N
XLogP6.06
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089507
2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135469403
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135508983
3-[5-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135508984
4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137172166
methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 137121233
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137166659
(5E)-2-(2,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135404484
2-(2,4-dimethylphenyl)imino-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135460842
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642563
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050671

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137089491) is (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(I)cc4)o3)S2)c(C)c1.
What is the InChIKey of (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HXLYVEVDSKRPEX-UDWIEESQSA-N. The full InChI is InChI=1S/C22H17IN2O2S/c1-13-3-9-18(14(2)11-13)24-22-25-21(26)20(28-22)12-17-8-10-19(27-17)15-4-6-16(23)7-5-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+.
What are the key properties of (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 500.36 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).