(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14ClNO4S3 — CID 1372659

IUPAC(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H14ClNO4S3/c19-12-3-1-2-11(8-12)15-5-4-14(24-15)9-16-17(21)20(18(25)26-16)13-6-7-27(22,23)10-13/h1-5,8-9,13H,6-7,10H2/b16-9-/t13-/m1/s1
InChIKeyRCIMVVVNOLAAOT-WPBJZHHJSA-N
MW439.97 g/mol
LogP3.99
Rot. Bonds3

About (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1372659) has the molecular formula C18H14ClNO4S3 and a molecular weight of 439.97 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1372659
Molecular FormulaC18H14ClNO4S3
Molecular Weight439.97 g/mol
Exact Mass438.98
IUPAC Name(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H14ClNO4S3/c19-12-3-1-2-11(8-12)15-5-4-14(24-15)9-16-17(21)20(18(25)26-16)13-6-7-27(22,23)10-13/h1-5,8-9,13H,6-7,10H2/b16-9-/t13-/m1/s1
InChIKeyRCIMVVVNOLAAOT-WPBJZHHJSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.99
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'}

Analyze (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5334596
3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75809818
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6224948
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870472
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260208
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6877859
3-(1,1-dioxothiolan-3-yl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936071

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1372659) is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RCIMVVVNOLAAOT-WPBJZHHJSA-N. The full InChI is InChI=1S/C18H14ClNO4S3/c19-12-3-1-2-11(8-12)15-5-4-14(24-15)9-16-17(21)20(18(25)26-16)13-6-7-27(22,23)10-13/h1-5,8-9,13H,6-7,10H2/b16-9-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.97 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1372659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).