(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17NO2S3 — CID 46257354

IUPAC(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(SCc4ccccc4)o3)SC2=S)cc1
InChIInChI=1S/C22H17NO2S3/c1-15-7-9-17(10-8-15)23-21(24)19(28-22(23)26)13-18-11-12-20(25-18)27-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b19-13-
InChIKeyXWKHFYSPNXXWBH-UYRXBGFRSA-N
MW423.58 g/mol
LogP6.29
Rot. Bonds5

About (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46257354) has the molecular formula C22H17NO2S3 and a molecular weight of 423.58 g/mol. Its IUPAC name is (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID46257354
Molecular FormulaC22H17NO2S3
Molecular Weight423.58 g/mol
Exact Mass423.04
IUPAC Name(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(SCc4ccccc4)o3)SC2=S)cc1
InChIInChI=1S/C22H17NO2S3/c1-15-7-9-17(10-8-15)23-21(24)19(28-22(23)26)13-18-11-12-20(25-18)27-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b19-13-
InChIKeyXWKHFYSPNXXWBH-UYRXBGFRSA-N
XLogP6.29
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-methoxy-5-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46257382
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46257356
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 46257312
2-[5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 50872749
(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872849
5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1362660
3-(4-ethylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514752
(5Z)-3-(4-hydroxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366139
5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4056782
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589
2-[4-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172420
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46257305

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46257354) is (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(SCc4ccccc4)o3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XWKHFYSPNXXWBH-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H17NO2S3/c1-15-7-9-17(10-8-15)23-21(24)19(28-22(23)26)13-18-11-12-20(25-18)27-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3/b19-13-.
What are the key properties of (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).