(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C21H13Cl2NO2S2 — CID 18806993

IUPAC(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=S)N1Cc1ccccc1
InChIInChI=1S/C21H13Cl2NO2S2/c22-15-8-14(9-16(23)10-15)18-7-6-17(26-18)11-19-20(27)24(21(25)28-19)12-13-4-2-1-3-5-13/h1-11H,12H2/b19-11-
InChIKeyKXGQKBNUDFRGGM-ODLFYWEKSA-N
MW446.38 g/mol
LogP7.29
Rot. Bonds4

About (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 18806993) has the molecular formula C21H13Cl2NO2S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID18806993
Molecular FormulaC21H13Cl2NO2S2
Molecular Weight446.38 g/mol
Exact Mass444.98
IUPAC Name(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=S)N1Cc1ccccc1
InChIInChI=1S/C21H13Cl2NO2S2/c22-15-8-14(9-16(23)10-15)18-7-6-17(26-18)11-19-20(27)24(21(25)28-19)12-13-4-2-1-3-5-13/h1-11H,12H2/b19-11-
InChIKeyKXGQKBNUDFRGGM-ODLFYWEKSA-N
XLogP7.29
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6196458
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 45381458
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 75114361
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
3-[(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6196013
(5Z)-3-benzyl-2-benzylimino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 21207022
5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 2287236
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4516743
(5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1316130
4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187634

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 18806993) is (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is KXGQKBNUDFRGGM-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13Cl2NO2S2/c22-15-8-14(9-16(23)10-15)18-7-6-17(26-18)11-19-20(27)24(21(25)28-19)12-13-4-2-1-3-5-13/h1-11H,12H2/b19-11-.
What are the key properties of (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 446.38 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 18806993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).