[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide

C17H18Br2ClN3S — CID 17132468

IUPAC[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide
SMILESClc1ccccc1C/[N+](Cc1cccnc1)=C1\NCC(CBr)S1.[Br-]
InChIInChI=1S/C17H17BrClN3S.BrH/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19;/h1-7,9,15H,8,10-12H2;1H
InChIKeyAYSLRPNFZIKXFS-UHFFFAOYSA-N
MW491.68 g/mol
LogP0.91
Rot. Bonds5

About [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide

[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide (PubChem CID 17132468) has the molecular formula C17H18Br2ClN3S and a molecular weight of 491.68 g/mol. Its IUPAC name is [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide.

Molecular Properties

Compound Name[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide
PubChem CID17132468
Molecular FormulaC17H18Br2ClN3S
Molecular Weight491.68 g/mol
Exact Mass488.93
IUPAC Name[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide
SMILESClc1ccccc1C/[N+](Cc1cccnc1)=C1\NCC(CBr)S1.[Br-]
InChIInChI=1S/C17H17BrClN3S.BrH/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19;/h1-7,9,15H,8,10-12H2;1H
InChIKeyAYSLRPNFZIKXFS-UHFFFAOYSA-N
XLogP0.91
TPSA27.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide?
The IUPAC name of [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide (CID 17132468) is [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide.
What is the SMILES notation for [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide?
The canonical SMILES for [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide is Clc1ccccc1C/[N+](Cc1cccnc1)=C1\NCC(CBr)S1.[Br-].
What is the InChIKey of [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide?
The InChIKey is AYSLRPNFZIKXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3S.BrH/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19;/h1-7,9,15H,8,10-12H2;1H.
What are the key properties of [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide?
[5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide has a molecular weight of 491.68 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-1,3-thiazolidin-2-ylidene]-[(2-chlorophenyl)methyl]-(pyridin-3-ylmethyl)azanium bromide is sourced from PubChem (CID 17132468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).