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

C21H14BrNO2S3 — CID 126355013

IUPAC(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c1
InChIInChI=1S/C21H14BrNO2S3/c1-27-17-4-2-3-15(11-17)23-20(24)19(28-21(23)26)12-16-9-10-18(25-16)13-5-7-14(22)8-6-13/h2-12H,1H3/b19-12+
InChIKeyUXJYWGCDPXYUFK-XDHOZWIPSA-N
MW488.45 g/mol
LogP6.84
Rot. Bonds4

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355013) has the molecular formula C21H14BrNO2S3 and a molecular weight of 488.45 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126355013
Molecular FormulaC21H14BrNO2S3
Molecular Weight488.45 g/mol
Exact Mass486.94
IUPAC Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c1
InChIInChI=1S/C21H14BrNO2S3/c1-27-17-4-2-3-15(11-17)23-20(24)19(28-21(23)26)12-16-9-10-18(25-16)13-5-7-14(22)8-6-13/h2-12H,1H3/b19-12+
InChIKeyUXJYWGCDPXYUFK-XDHOZWIPSA-N
XLogP6.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6264822
3-methyl-4-[5-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18773065
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136423
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254
4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 21178646
3-(3-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5228403
(5E)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 126349339
(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351805
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191289
(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334072
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348513

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355013) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)SC2=S)c1.
What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UXJYWGCDPXYUFK-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14BrNO2S3/c1-27-17-4-2-3-15(11-17)23-20(24)19(28-21(23)26)12-16-9-10-18(25-16)13-5-7-14(22)8-6-13/h2-12H,1H3/b19-12+.
What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.45 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).