6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide

C14H15BrN2S — CID 2828874

IUPAC6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccccc1Cn1c(C)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C14H15N2S.BrH/c1-11-5-3-4-6-13(11)10-16-12(2)9-15-7-8-17-14(15)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyYPPDTRPJBPTELX-UHFFFAOYSA-M
MW323.26 g/mol
LogP-0.04
Rot. Bonds2

About 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide

6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 2828874) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID2828874
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccccc1Cn1c(C)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C14H15N2S.BrH/c1-11-5-3-4-6-13(11)10-16-12(2)9-15-7-8-17-14(15)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyYPPDTRPJBPTELX-UHFFFAOYSA-M
XLogP-0.04
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 2828874) is 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide is Cc1ccccc1Cn1c(C)c[n+]2ccsc12.[Br-].
What is the InChIKey of 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is YPPDTRPJBPTELX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N2S.BrH/c1-11-5-3-4-6-13(11)10-16-12(2)9-15-7-8-17-14(15)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide?
6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 323.26 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 2828874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).