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

C18H15Cl2NO2S2 — CID 3858183

IUPAC5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H15Cl2NO2S2/c1-10(2)9-21-17(22)16(25-18(21)24)8-12-4-6-15(23-12)11-3-5-13(19)14(20)7-11/h3-8,10H,9H2,1-2H3
InChIKeySOZCQTNPJIJGBR-UHFFFAOYSA-N
MW412.36 g/mol
LogP6.11
Rot. Bonds4

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

5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3858183) has the molecular formula C18H15Cl2NO2S2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3858183
Molecular FormulaC18H15Cl2NO2S2
Molecular Weight412.36 g/mol
Exact Mass410.99
IUPAC Name5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H15Cl2NO2S2/c1-10(2)9-21-17(22)16(25-18(21)24)8-12-4-6-15(23-12)11-3-5-13(19)14(20)7-11/h3-8,10H,9H2,1-2H3
InChIKeySOZCQTNPJIJGBR-UHFFFAOYSA-N
XLogP6.11
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188181
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39835386
5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202908
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240187
methyl 2-[3-[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
CID 58642490
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1389304
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
2-chloro-5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 2286960
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871813
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2177669
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3122920
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 4515459

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3858183) is 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S.
What is the InChIKey of 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOZCQTNPJIJGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2S2/c1-10(2)9-21-17(22)16(25-18(21)24)8-12-4-6-15(23-12)11-3-5-13(19)14(20)7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.36 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3858183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).