(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C16H13BrN2O3S — CID 132802153

IUPAC(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)o1
InChIInChI=1S/C16H13BrN2O3S/c1-10-5-6-13(22-10)8-14-15(20)19(16(21)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3/b14-8+
InChIKeyDKPGXEGSHFLOSG-RIYZIHGNSA-N
MW393.26 g/mol
LogP4.46
Rot. Bonds4

About (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 132802153) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID132802153
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)o1
InChIInChI=1S/C16H13BrN2O3S/c1-10-5-6-13(22-10)8-14-15(20)19(16(21)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3/b14-8+
InChIKeyDKPGXEGSHFLOSG-RIYZIHGNSA-N
XLogP4.46
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217647
(5E)-3-[(3-bromoanilino)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132805383
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6049041
3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3479430
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
methyl 2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1315037
(5Z)-3-[(2-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249390
5-[(5-methylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2929956
3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5001785
(5E)-3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46501720
3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 27410027

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 132802153) is (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)o1.
What is the InChIKey of (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DKPGXEGSHFLOSG-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-10-5-6-13(22-10)8-14-15(20)19(16(21)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3/b14-8+.
What are the key properties of (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.26 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132802153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).