3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride

C22H19ClN2S — CID 12006221

IUPAC3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride
SMILES[Cl-].c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2S.ClH/c1-4-10-18(11-5-1)16-24-21(19-12-6-2-7-13-19)17-25-22(24)23-20-14-8-3-9-15-20;/h1-15,17H,16H2;1H
InChIKeyKHRCPDGZUIUTHN-UHFFFAOYSA-N
MW378.93 g/mol
LogP2.50
Rot. Bonds5

About 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride

3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 12006221) has the molecular formula C22H19ClN2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride
PubChem CID12006221
Molecular FormulaC22H19ClN2S
Molecular Weight378.93 g/mol
Exact Mass378.10
IUPAC Name3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride
SMILES[Cl-].c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C22H18N2S.ClH/c1-4-10-18(11-5-1)16-24-21(19-12-6-2-7-13-19)17-25-22(24)23-20-14-8-3-9-15-20;/h1-15,17H,16H2;1H
InChIKeyKHRCPDGZUIUTHN-UHFFFAOYSA-N
XLogP2.50
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride (CID 12006221) is 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride is [Cl-].c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is KHRCPDGZUIUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2S.ClH/c1-4-10-18(11-5-1)16-24-21(19-12-6-2-7-13-19)17-25-22(24)23-20-14-8-3-9-15-20;/h1-15,17H,16H2;1H.
What are the key properties of 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride?
3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 378.93 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 12006221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).