3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium

C16H12BrClNS2+ — CID 10908899

IUPAC3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium
SMILESC[n+]1sc(-c2ccc(Cl)cc2)cc1Sc1ccccc1Br
InChIInChI=1S/C16H12BrClNS2/c1-19-16(20-14-5-3-2-4-13(14)17)10-15(21-19)11-6-8-12(18)9-7-11/h2-10H,1H3/q+1
InChIKeySDXAXPVATRAKGV-UHFFFAOYSA-N
MW397.77 g/mol
LogP5.81
Rot. Bonds3

About 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium

3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium (PubChem CID 10908899) has the molecular formula C16H12BrClNS2+ and a molecular weight of 397.77 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium
PubChem CID10908899
Molecular FormulaC16H12BrClNS2+
Molecular Weight397.77 g/mol
Exact Mass395.93
IUPAC Name3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium
SMILESC[n+]1sc(-c2ccc(Cl)cc2)cc1Sc1ccccc1Br
InChIInChI=1S/C16H12BrClNS2/c1-19-16(20-14-5-3-2-4-13(14)17)10-15(21-19)11-6-8-12(18)9-7-11/h2-10H,1H3/q+1
InChIKeySDXAXPVATRAKGV-UHFFFAOYSA-N
XLogP5.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.77
LogP ≤ 55.81
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 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium (CID 10908899) is 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium is C[n+]1sc(-c2ccc(Cl)cc2)cc1Sc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium?
The InChIKey is SDXAXPVATRAKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClNS2/c1-19-16(20-14-5-3-2-4-13(14)17)10-15(21-19)11-6-8-12(18)9-7-11/h2-10H,1H3/q+1.
What are the key properties of 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium?
3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium has a molecular weight of 397.77 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-5-(4-chlorophenyl)-2-methyl-1,2-thiazol-2-ium is sourced from PubChem (CID 10908899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).