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

C9H7BrN2OS — CID 3045438

IUPAC3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2OS/c10-6-1-3-7(4-2-6)12-8(13)5-14-9(12)11/h1-4,11H,5H2/b11-9-
InChIKeyKXQMPASSSGGOFD-LUAWRHEFSA-N
MW271.14 g/mol
LogP2.46
Rot. Bonds1

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

3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one (PubChem CID 3045438) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one
PubChem CID3045438
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C9H7BrN2OS/c10-6-1-3-7(4-2-6)12-8(13)5-14-9(12)11/h1-4,11H,5H2/b11-9-
InChIKeyKXQMPASSSGGOFD-LUAWRHEFSA-N
XLogP2.46
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one (CID 3045438) is 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is KXQMPASSSGGOFD-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c10-6-1-3-7(4-2-6)12-8(13)5-14-9(12)11/h1-4,11H,5H2/b11-9-.
What are the key properties of 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one?
3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 271.14 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3045438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).