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

C22H17ClN2O2S2 — CID 135431986

IUPAC5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1
InChIInChI=1S/C22H17ClN2O2S2/c1-2-14-3-7-16(8-4-14)24-22-25-21(26)19(29-22)13-17-9-12-20(27-17)28-18-10-5-15(23)6-11-18/h3-13H,2H2,1H3,(H,24,25,26)
InChIKeyVXRKAEJOVJUQQA-UHFFFAOYSA-N
MW440.98 g/mol
LogP6.54
Rot. Bonds5

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

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135431986) has the molecular formula C22H17ClN2O2S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135431986
Molecular FormulaC22H17ClN2O2S2
Molecular Weight440.98 g/mol
Exact Mass440.04
IUPAC Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1
InChIInChI=1S/C22H17ClN2O2S2/c1-2-14-3-7-16(8-4-14)24-22-25-21(26)19(29-22)13-17-9-12-20(27-17)28-18-10-5-15(23)6-11-18/h3-13H,2H2,1H3,(H,24,25,26)
InChIKeyVXRKAEJOVJUQQA-UHFFFAOYSA-N
XLogP6.54
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135437461
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6529363
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137043407
(5Z)-2-(4-chlorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137036263
ethyl 4-[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 136844805
2-(4-chlorophenyl)imino-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135523478
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135404496
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135512915
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135431986) is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is VXRKAEJOVJUQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S2/c1-2-14-3-7-16(8-4-14)24-22-25-21(26)19(29-22)13-17-9-12-20(27-17)28-18-10-5-15(23)6-11-18/h3-13H,2H2,1H3,(H,24,25,26).
What are the key properties of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 440.98 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135431986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).