2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide

C18H17BrCl2N2OS — CID 12005901

IUPAC2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2OS.BrH/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13;/h1-7,10H,8-9,11-12H2;1H/b21-18-;
InChIKeySKTSBHZFNJQGCB-WIPIHYDQSA-N
MW460.22 g/mol
LogP5.36
Rot. Bonds5

About 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide

2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide (PubChem CID 12005901) has the molecular formula C18H17BrCl2N2OS and a molecular weight of 460.22 g/mol. Its IUPAC name is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
PubChem CID12005901
Molecular FormulaC18H17BrCl2N2OS
Molecular Weight460.22 g/mol
Exact Mass457.96
IUPAC Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2OS.BrH/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13;/h1-7,10H,8-9,11-12H2;1H/b21-18-;
InChIKeySKTSBHZFNJQGCB-WIPIHYDQSA-N
XLogP5.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide (CID 12005901) is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide is Br.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide?
The InChIKey is SKTSBHZFNJQGCB-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS.BrH/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13;/h1-7,10H,8-9,11-12H2;1H/b21-18-;.
What are the key properties of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide?
2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide has a molecular weight of 460.22 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide is sourced from PubChem (CID 12005901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).