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

C10H6BrNOS2 — CID 1377507

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc(Br)c1
InChIInChI=1S/C10H6BrNOS2/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
InChIKeyOTYMLMRHOPDJMX-VMPITWQZSA-N
MW300.20 g/mol
LogP2.94
Rot. Bonds1

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

(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1377507) has the molecular formula C10H6BrNOS2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1377507
Molecular FormulaC10H6BrNOS2
Molecular Weight300.20 g/mol
Exact Mass298.91
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc(Br)c1
InChIInChI=1S/C10H6BrNOS2/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
InChIKeyOTYMLMRHOPDJMX-VMPITWQZSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[3-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579989
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661620
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4571049
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5E)-5-[(3-bromophenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404457
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1377507) is (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cccc(Br)c1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OTYMLMRHOPDJMX-VMPITWQZSA-N. The full InChI is InChI=1S/C10H6BrNOS2/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 300.20 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1377507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).