2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole

C14H16ClFN3S+ — CID 6986607

IUPAC2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESFc1ccccc1N1CC[NH+](Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C14H15ClFN3S/c15-14-17-9-11(20-14)10-18-5-7-19(8-6-18)13-4-2-1-3-12(13)16/h1-4,9H,5-8,10H2/p+1
InChIKeyNOQKZJKUUUEFLP-UHFFFAOYSA-O
MW312.82 g/mol
LogP1.84
Rot. Bonds3

About 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (PubChem CID 6986607) has the molecular formula C14H16ClFN3S+ and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
PubChem CID6986607
Molecular FormulaC14H16ClFN3S+
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESFc1ccccc1N1CC[NH+](Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C14H15ClFN3S/c15-14-17-9-11(20-14)10-18-5-7-19(8-6-18)13-4-2-1-3-12(13)16/h1-4,9H,5-8,10H2/p+1
InChIKeyNOQKZJKUUUEFLP-UHFFFAOYSA-O
XLogP1.84
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62751388
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
1-(2-fluorophenyl)-4-[(4-hexoxyphenyl)methyl]piperazin-4-ium
CID 7441107
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (CID 6986607) is 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is Fc1ccccc1N1CC[NH+](Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The InChIKey is NOQKZJKUUUEFLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15ClFN3S/c15-14-17-9-11(20-14)10-18-5-7-19(8-6-18)13-4-2-1-3-12(13)16/h1-4,9H,5-8,10H2/p+1.
What are the key properties of 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole has a molecular weight of 312.82 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 6986607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).