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

C18H18BrClN2OS — CID 12005515

IUPAC2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21-10-11-23-18(21)20-12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H/b20-18-;
InChIKeyRBTNUYUHWMJLBD-GQQUDWLYSA-N
MW425.78 g/mol
LogP4.71
Rot. Bonds5

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

2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide (PubChem CID 12005515) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
PubChem CID12005515
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21-10-11-23-18(21)20-12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H/b20-18-;
InChIKeyRBTNUYUHWMJLBD-GQQUDWLYSA-N
XLogP4.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 54.71
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-(4-chlorophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide (CID 12005515) is 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide is Br.O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
The InChIKey is RBTNUYUHWMJLBD-GQQUDWLYSA-N. The full InChI is InChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21-10-11-23-18(21)20-12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H/b20-18-;.
What are the key properties of 2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide?
2-(2-benzylimino-1,3-thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone;hydrobromide has a molecular weight of 425.78 g/mol, XLogP of 4.71, 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-(4-chlorophenyl)ethanone;hydrobromide is sourced from PubChem (CID 12005515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).