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

C17H14BrNO3S2 — CID 2131117

IUPAC(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C17H14BrNO3S2/c1-21-9-8-19-16(20)15(24-17(19)23)10-13-6-7-14(22-13)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3/b15-10+
InChIKeyMAWNVYVSIYQAEL-XNTDXEJSSA-N
MW424.34 g/mol
LogP4.56
Rot. Bonds5

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2131117) has the molecular formula C17H14BrNO3S2 and a molecular weight of 424.34 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2131117
Molecular FormulaC17H14BrNO3S2
Molecular Weight424.34 g/mol
Exact Mass422.96
IUPAC Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C17H14BrNO3S2/c1-21-9-8-19-16(20)15(24-17(19)23)10-13-6-7-14(22-13)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3/b15-10+
InChIKeyMAWNVYVSIYQAEL-XNTDXEJSSA-N
XLogP4.56
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2131117) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S.
What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MAWNVYVSIYQAEL-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14BrNO3S2/c1-21-9-8-19-16(20)15(24-17(19)23)10-13-6-7-14(22-13)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3/b15-10+.
What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.34 g/mol, XLogP of 4.56, 5 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-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2131117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).