3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide

C20H18BrN3OS — CID 146037816

IUPAC3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide
SMILESNC1=[N+](N=Cc2cc3ccccc3cc2O)CC(c2ccccc2)S1.[Br-]
InChIInChI=1S/C20H17N3OS.BrH/c21-20-23(13-19(25-20)14-6-2-1-3-7-14)22-12-17-10-15-8-4-5-9-16(15)11-18(17)24;/h1-12,19,21H,13H2,(H,22,24);1H
InChIKeyALAKIVDROIKILB-UHFFFAOYSA-N
MW428.36 g/mol
LogP0.70
Rot. Bonds3

About 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide

3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide (PubChem CID 146037816) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide.

Molecular Properties

Compound Name3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide
PubChem CID146037816
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide
SMILESNC1=[N+](N=Cc2cc3ccccc3cc2O)CC(c2ccccc2)S1.[Br-]
InChIInChI=1S/C20H17N3OS.BrH/c21-20-23(13-19(25-20)14-6-2-1-3-7-14)22-12-17-10-15-8-4-5-9-16(15)11-18(17)24;/h1-12,19,21H,13H2,(H,22,24);1H
InChIKeyALAKIVDROIKILB-UHFFFAOYSA-N
XLogP0.70
TPSA61.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide?
The IUPAC name of 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide (CID 146037816) is 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide.
What is the SMILES notation for 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide?
The canonical SMILES for 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide is NC1=[N+](N=Cc2cc3ccccc3cc2O)CC(c2ccccc2)S1.[Br-].
What is the InChIKey of 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide?
The InChIKey is ALAKIVDROIKILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS.BrH/c21-20-23(13-19(25-20)14-6-2-1-3-7-14)22-12-17-10-15-8-4-5-9-16(15)11-18(17)24;/h1-12,19,21H,13H2,(H,22,24);1H.
What are the key properties of 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide?
3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide has a molecular weight of 428.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl)iminomethyl]naphthalen-2-ol bromide is sourced from PubChem (CID 146037816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).