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

C22H17ClN2O2S — CID 135487056

IUPAC5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)S2)c1C
InChIInChI=1S/C22H17ClN2O2S/c1-13-6-5-9-18(14(13)2)24-22-25-21(26)20(28-22)12-15-10-11-19(27-15)16-7-3-4-8-17(16)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeySMCPHZULNJNLDB-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.11
Rot. Bonds3

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

5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487056) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135487056
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)S2)c1C
InChIInChI=1S/C22H17ClN2O2S/c1-13-6-5-9-18(14(13)2)24-22-25-21(26)20(28-22)12-15-10-11-19(27-15)16-7-3-4-8-17(16)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeySMCPHZULNJNLDB-UHFFFAOYSA-N
XLogP6.11
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.11
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

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135507844
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135844429
4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063867
2-(2-chlorophenyl)imino-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135523477
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137166659
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137077412
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136679
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135451147
(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844672
methyl 2-[5-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 137079862
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135444055

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135487056) is 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)S2)c1C.
What is the InChIKey of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SMCPHZULNJNLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-13-6-5-9-18(14(13)2)24-22-25-21(26)20(28-22)12-15-10-11-19(27-15)16-7-3-4-8-17(16)23/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 408.91 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).