5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

C18H16BrClN2S — CID 45145335

IUPAC5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2SCC3)cc1.[Br-]
InChIInChI=1S/C18H16ClN2S.BrH/c1-13-2-8-16(9-3-13)21-12-17(20-10-11-22-18(20)21)14-4-6-15(19)7-5-14;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyDTYISDCSPBPKQR-UHFFFAOYSA-M
MW407.76 g/mol
LogP1.50
Rot. Bonds2

About 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide

5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (PubChem CID 45145335) has the molecular formula C18H16BrClN2S and a molecular weight of 407.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
PubChem CID45145335
Molecular FormulaC18H16BrClN2S
Molecular Weight407.76 g/mol
Exact Mass405.99
IUPAC Name5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2SCC3)cc1.[Br-]
InChIInChI=1S/C18H16ClN2S.BrH/c1-13-2-8-16(9-3-13)21-12-17(20-10-11-22-18(20)21)14-4-6-15(19)7-5-14;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyDTYISDCSPBPKQR-UHFFFAOYSA-M
XLogP1.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 51.50
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 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide (CID 45145335) is 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2SCC3)cc1.[Br-].
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
The InChIKey is DTYISDCSPBPKQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN2S.BrH/c1-13-2-8-16(9-3-13)21-12-17(20-10-11-22-18(20)21)14-4-6-15(19)7-5-14;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide?
5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide has a molecular weight of 407.76 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-methylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide is sourced from PubChem (CID 45145335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).