6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine

C21H18F2N3S+ — CID 118372798

IUPAC6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc(C[n+]2ccc(CCNc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C21H18F2N3S/c22-17-3-1-16(2-4-17)14-26-11-8-15(9-12-26)7-10-24-21-25-19-6-5-18(23)13-20(19)27-21/h1-6,8-9,11-13H,7,10,14H2,(H,24,25)/q+1
InChIKeyDEFMHIPKLZXSIY-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.56
Rot. Bonds6

About 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine

6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 118372798) has the molecular formula C21H18F2N3S+ and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID118372798
Molecular FormulaC21H18F2N3S+
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc(C[n+]2ccc(CCNc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C21H18F2N3S/c22-17-3-1-16(2-4-17)14-26-11-8-15(9-12-26)7-10-24-21-25-19-6-5-18(23)13-20(19)27-21/h1-6,8-9,11-13H,7,10,14H2,(H,24,25)/q+1
InChIKeyDEFMHIPKLZXSIY-UHFFFAOYSA-N
XLogP4.56
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
CID 7086352
Thiourea, N-2-benzothiazolyl-N'-(2-phenylethyl)-
CID 3001119
N-(6-methylpyridin-2-yl)-5-phenyl-1,3-thiazol-2-amine
CID 5329394
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 7163152
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
N-(4-Fluorophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 667583
(4-(4-Fluorophenyl)(2,5-thiazolyl))-2-pyridylamine
CID 1092430
N,N-diethyl-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 1502838

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine (CID 118372798) is 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine is Fc1ccc(C[n+]2ccc(CCNc3nc4ccc(F)cc4s3)cc2)cc1.
What is the InChIKey of 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is DEFMHIPKLZXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N3S/c22-17-3-1-16(2-4-17)14-26-11-8-15(9-12-26)7-10-24-21-25-19-6-5-18(23)13-20(19)27-21/h1-6,8-9,11-13H,7,10,14H2,(H,24,25)/q+1.
What are the key properties of 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine?
6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 382.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118372798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).