(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

C22H15Br2NO3S — CID 126131668

IUPAC(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)ccc1Br
InChIInChI=1S/C22H15Br2NO3S/c1-13-10-15(4-8-18(13)24)19-9-7-17(28-19)11-20-21(26)25(22(27)29-20)12-14-2-5-16(23)6-3-14/h2-11H,12H2,1H3/b20-11-
InChIKeyLZCVMTNAMDFPCL-JAIQZWGSSA-N
MW533.24 g/mol
LogP7.02
Rot. Bonds4

About (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126131668) has the molecular formula C22H15Br2NO3S and a molecular weight of 533.24 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126131668
Molecular FormulaC22H15Br2NO3S
Molecular Weight533.24 g/mol
Exact Mass530.91
IUPAC Name(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)ccc1Br
InChIInChI=1S/C22H15Br2NO3S/c1-13-10-15(4-8-18(13)24)19-9-7-17(28-19)11-20-21(26)25(22(27)29-20)12-14-2-5-16(23)6-3-14/h2-11H,12H2,1H3/b20-11-
InChIKeyLZCVMTNAMDFPCL-JAIQZWGSSA-N
XLogP7.02
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126129977
(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666870
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888203
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2187873
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667874
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641720
(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126359650
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666747
(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126157805
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126131668) is (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)o2)ccc1Br.
What is the InChIKey of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LZCVMTNAMDFPCL-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H15Br2NO3S/c1-13-10-15(4-8-18(13)24)19-9-7-17(28-19)11-20-21(26)25(22(27)29-20)12-14-2-5-16(23)6-3-14/h2-11H,12H2,1H3/b20-11-.
What are the key properties of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 533.24 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).