N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide

C30H26FN5OS+2 — CID 172654929

IUPACN-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
SMILESC[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCc2c(F)cccc2-n2cccn2)c2ccccc21
InChIInChI=1S/C30H25FN5OS/c1-34-17-14-21(22-8-2-3-10-25(22)34)18-30-35(27-11-4-5-13-28(27)38-30)20-29(37)32-19-23-24(31)9-6-12-26(23)36-16-7-15-33-36/h2-17H,18-20H2,1H3/q+1/p+1
InChIKeyCTMMEYOMHMRQLC-UHFFFAOYSA-O
MW523.64 g/mol
LogP4.40
Rot. Bonds7

About N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide

N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide (PubChem CID 172654929) has the molecular formula C30H26FN5OS+2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
PubChem CID172654929
Molecular FormulaC30H26FN5OS+2
Molecular Weight523.64 g/mol
Exact Mass523.18
IUPAC NameN-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
SMILESC[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCc2c(F)cccc2-n2cccn2)c2ccccc21
InChIInChI=1S/C30H25FN5OS/c1-34-17-14-21(22-8-2-3-10-25(22)34)18-30-35(27-11-4-5-13-28(27)38-30)20-29(37)32-19-23-24(31)9-6-12-26(23)36-16-7-15-33-36/h2-17H,18-20H2,1H3/q+1/p+1
InChIKeyCTMMEYOMHMRQLC-UHFFFAOYSA-O
XLogP4.40
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The IUPAC name of N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide (CID 172654929) is N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide.
What is the SMILES notation for N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The canonical SMILES for N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide is C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCc2c(F)cccc2-n2cccn2)c2ccccc21.
What is the InChIKey of N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The InChIKey is CTMMEYOMHMRQLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25FN5OS/c1-34-17-14-21(22-8-2-3-10-25(22)34)18-30-35(27-11-4-5-13-28(27)38-30)20-29(37)32-19-23-24(31)9-6-12-26(23)36-16-7-15-33-36/h2-17H,18-20H2,1H3/q+1/p+1.
What are the key properties of N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide has a molecular weight of 523.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide is sourced from PubChem (CID 172654929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).