N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide

C27H25FN3OS+ — CID 172654930

IUPACN-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide
SMILESC[n+]1ccc(CC2Sc3ccccc3N2CC(=O)NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C27H24FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-15,27H,16-18H2,1H3/p+1
InChIKeyUZXIHLXOTMDNAE-UHFFFAOYSA-O
MW458.58 g/mol
LogP4.60
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide

N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide (PubChem CID 172654930) has the molecular formula C27H25FN3OS+ and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide
PubChem CID172654930
Molecular FormulaC27H25FN3OS+
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide
SMILESC[n+]1ccc(CC2Sc3ccccc3N2CC(=O)NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C27H24FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-15,27H,16-18H2,1H3/p+1
InChIKeyUZXIHLXOTMDNAE-UHFFFAOYSA-O
XLogP4.60
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide (CID 172654930) is N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide is C[n+]1ccc(CC2Sc3ccccc3N2CC(=O)NCc2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide?
The InChIKey is UZXIHLXOTMDNAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-15,27H,16-18H2,1H3/p+1.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide has a molecular weight of 458.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 172654930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).