(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H8BrNO3S2 — CID 2253111

IUPAC(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S
InChIInChI=1S/C12H8BrNO3S2/c1-14-11(15)10(19-12(14)18)3-6-2-8-9(4-7(6)13)17-5-16-8/h2-4H,5H2,1H3/b10-3+
InChIKeyPYZRGCOSRQHBQY-XCVCLJGOSA-N
MW358.24 g/mol
LogP3.01
Rot. Bonds1

About (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2253111) has the molecular formula C12H8BrNO3S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2253111
Molecular FormulaC12H8BrNO3S2
Molecular Weight358.24 g/mol
Exact Mass356.91
IUPAC Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S
InChIInChI=1S/C12H8BrNO3S2/c1-14-11(15)10(19-12(14)18)3-6-2-8-9(4-7(6)13)17-5-16-8/h2-4H,5H2,1H3/b10-3+
InChIKeyPYZRGCOSRQHBQY-XCVCLJGOSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.01
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

(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248075
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1203684
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1259691
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126076368
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821061
tert-butyl 2-[5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4283693
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2253111) is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S.
What is the InChIKey of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PYZRGCOSRQHBQY-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H8BrNO3S2/c1-14-11(15)10(19-12(14)18)3-6-2-8-9(4-7(6)13)17-5-16-8/h2-4H,5H2,1H3/b10-3+.
What are the key properties of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 358.24 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).