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

C18H12BrNO3S — CID 126129977

IUPAC(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(C)c3)o2)C1=O
InChIInChI=1S/C18H12BrNO3S/c1-3-8-20-17(21)16(24-18(20)22)10-13-5-7-15(23-13)12-4-6-14(19)11(2)9-12/h1,4-7,9-10H,8H2,2H3/b16-10-
InChIKeyHIFGTIIEDBDOQM-YBEGLDIGSA-N
MW402.27 g/mol
LogP4.69
Rot. Bonds3

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

(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 126129977) has the molecular formula C18H12BrNO3S and a molecular weight of 402.27 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID126129977
Molecular FormulaC18H12BrNO3S
Molecular Weight402.27 g/mol
Exact Mass400.97
IUPAC Name(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(C)c3)o2)C1=O
InChIInChI=1S/C18H12BrNO3S/c1-3-8-20-17(21)16(24-18(20)22)10-13-5-7-15(23-13)12-4-6-14(19)11(2)9-12/h1,4-7,9-10H,8H2,2H3/b16-10-
InChIKeyHIFGTIIEDBDOQM-YBEGLDIGSA-N
XLogP4.69
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126131668
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoate
CID 6980290
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6533765
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 5033710
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
4-chloro-3-[5-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1333758
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3319583
5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202908
2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126234999
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287168

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 126129977) is (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(C)c3)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is HIFGTIIEDBDOQM-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H12BrNO3S/c1-3-8-20-17(21)16(24-18(20)22)10-13-5-7-15(23-13)12-4-6-14(19)11(2)9-12/h1,4-7,9-10H,8H2,2H3/b16-10-.
What are the key properties of (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 402.27 g/mol, XLogP of 4.69, 3 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-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).