3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C9H6BrNOS2 — CID 2731872

IUPAC3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1c1cccc(Br)c1
InChIInChI=1S/C9H6BrNOS2/c10-6-2-1-3-7(4-6)11-8(12)5-14-9(11)13/h1-4H,5H2
InChIKeyDUIMUFXGBKDROV-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.81
Rot. Bonds1

About 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2731872) has the molecular formula C9H6BrNOS2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2731872
Molecular FormulaC9H6BrNOS2
Molecular Weight288.19 g/mol
Exact Mass286.91
IUPAC Name3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1c1cccc(Br)c1
InChIInChI=1S/C9H6BrNOS2/c10-6-2-1-3-7(4-6)11-8(12)5-14-9(11)13/h1-4H,5H2
InChIKeyDUIMUFXGBKDROV-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-Phenylrhodanine
CID 73822
Rhodanine, 3-(p-iodophenyl)-
CID 100339
5-Methyl-3-phenyl-2-thioxo-4-thiazolidinone
CID 98329
3-(4-Bromophenyl)-5-[(dimethylamino)methylidene]-2-thioxo-1,3-thiazolan-4-one
CID 2732118
3-(3-Fluorophenyl)-2-thioxo-1,3-thiazolidin-4-one
CID 324634
3-(4-Fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 324639
Rhodanine, 3-(p-bromophenyl)-
CID 99598
Rhodanine, 3-(4-bromo-m-tolyl)-
CID 210690
3-(4-Bromophenyl)-2-imino-1,3-thiazolidin-4-one
CID 3045438
3-(3,4-Difluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 324663
4-(4-Bromophenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 748010
3-(2,4-Difluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 324725

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2731872) is 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DUIMUFXGBKDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNOS2/c10-6-2-1-3-7(4-6)11-8(12)5-14-9(11)13/h1-4H,5H2.
What are the key properties of 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 288.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2731872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).