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

C21H14ClNO3S3 — CID 2915453

IUPAC5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1
InChIInChI=1S/C21H14ClNO3S3/c1-25-15-6-4-14(5-7-15)23-20(24)18(29-21(23)27)12-16-8-11-19(26-16)28-17-9-2-13(22)3-10-17/h2-12H,1H3
InChIKeyFDKFMKPMDWFELM-UHFFFAOYSA-N
MW460.00 g/mol
LogP6.50
Rot. Bonds5

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

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2915453) has the molecular formula C21H14ClNO3S3 and a molecular weight of 460.00 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2915453
Molecular FormulaC21H14ClNO3S3
Molecular Weight460.00 g/mol
Exact Mass458.98
IUPAC Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1
InChIInChI=1S/C21H14ClNO3S3/c1-25-15-6-4-14(5-7-15)23-20(24)18(29-21(23)27)12-16-8-11-19(26-16)28-17-9-2-13(22)3-10-17/h2-12H,1H3
InChIKeyFDKFMKPMDWFELM-UHFFFAOYSA-N
XLogP6.50
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94851475
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612
4-chloro-N-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126352700
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4695292
(5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650638
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837393
(5Z)-3-(4-chlorophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650369
1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 992797

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2915453) is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FDKFMKPMDWFELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S3/c1-25-15-6-4-14(5-7-15)23-20(24)18(29-21(23)27)12-16-8-11-19(26-16)28-17-9-2-13(22)3-10-17/h2-12H,1H3.
What are the key properties of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.00 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2915453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).