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

C21H13Cl2NO2S2 — CID 50871813

IUPAC(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C21H13Cl2NO2S2/c1-12-4-2-3-5-17(12)24-20(25)19(28-21(24)27)11-14-7-9-18(26-14)13-6-8-15(22)16(23)10-13/h2-11H,1H3/b19-11+
InChIKeyJVBTWGYVTWTRKY-YBFXNURJSA-N
MW446.38 g/mol
LogP6.97
Rot. Bonds3

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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871813) has the molecular formula C21H13Cl2NO2S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50871813
Molecular FormulaC21H13Cl2NO2S2
Molecular Weight446.38 g/mol
Exact Mass444.98
IUPAC Name(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C21H13Cl2NO2S2/c1-12-4-2-3-5-17(12)24-20(25)19(28-21(24)27)11-14-7-9-18(26-14)13-6-8-15(22)16(23)10-13/h2-11H,1H3/b19-11+
InChIKeyJVBTWGYVTWTRKY-YBFXNURJSA-N
XLogP6.97
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.97
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-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50874194
(5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297277
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18839977
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3122920
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328225
2-chloro-4-[5-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126352855
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837208
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188181
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18809409
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3858183
(5Z)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18809392
(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287822

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871813) is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S.
What is the InChIKey of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JVBTWGYVTWTRKY-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13Cl2NO2S2/c1-12-4-2-3-5-17(12)24-20(25)19(28-21(24)27)11-14-7-9-18(26-14)13-6-8-15(22)16(23)10-13/h2-11H,1H3/b19-11+.
What are the key properties of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.38 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).