3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride

C18H16Br2ClNS — CID 90342758

IUPAC3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1cccc(-c2cc(Br)cc(Br)c2)c1-[n+]1csc(C)c1C.[Cl-]
InChIInChI=1S/C18H16Br2NS.ClH/c1-11-5-4-6-17(14-7-15(19)9-16(20)8-14)18(11)21-10-22-13(3)12(21)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyJCBAUIPCWPWNPG-UHFFFAOYSA-M
MW473.66 g/mol
LogP3.15
Rot. Bonds2

About 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride

3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride (PubChem CID 90342758) has the molecular formula C18H16Br2ClNS and a molecular weight of 473.66 g/mol. Its IUPAC name is 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride.

Molecular Properties

Compound Name3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
PubChem CID90342758
Molecular FormulaC18H16Br2ClNS
Molecular Weight473.66 g/mol
Exact Mass470.91
IUPAC Name3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1cccc(-c2cc(Br)cc(Br)c2)c1-[n+]1csc(C)c1C.[Cl-]
InChIInChI=1S/C18H16Br2NS.ClH/c1-11-5-4-6-17(14-7-15(19)9-16(20)8-14)18(11)21-10-22-13(3)12(21)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyJCBAUIPCWPWNPG-UHFFFAOYSA-M
XLogP3.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The IUPAC name of 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride (CID 90342758) is 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride.
What is the SMILES notation for 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The canonical SMILES for 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride is Cc1cccc(-c2cc(Br)cc(Br)c2)c1-[n+]1csc(C)c1C.[Cl-].
What is the InChIKey of 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The InChIKey is JCBAUIPCWPWNPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16Br2NS.ClH/c1-11-5-4-6-17(14-7-15(19)9-16(20)8-14)18(11)21-10-22-13(3)12(21)2;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride has a molecular weight of 473.66 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dibromophenyl)-6-methylphenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride is sourced from PubChem (CID 90342758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).