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

C16H13BrN2OS — CID 135414169

IUPAC5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Br)cc2)SC1Cc1ccccc1
InChIInChI=1S/C16H13BrN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19,20)
InChIKeyOHBYJNKFBMTCIY-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.91
Rot. Bonds3

About 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one

5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135414169) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135414169
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Br)cc2)SC1Cc1ccccc1
InChIInChI=1S/C16H13BrN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19,20)
InChIKeyOHBYJNKFBMTCIY-UHFFFAOYSA-N
XLogP3.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.91
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 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (CID 135414169) is 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Br)cc2)SC1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is OHBYJNKFBMTCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-12-6-8-13(9-7-12)18-16-19-15(20)14(21-16)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19,20).
What are the key properties of 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 361.26 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135414169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).