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

C14H16ClFN3S+ — CID 7085032

IUPAC2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(N2CC[NH+](Cc3cnc(Cl)s3)CC2)cc1
InChIInChI=1S/C14H15ClFN3S/c15-14-17-9-13(20-14)10-18-5-7-19(8-6-18)12-3-1-11(16)2-4-12/h1-4,9H,5-8,10H2/p+1
InChIKeyCNDXSKWUIWEEAS-UHFFFAOYSA-O
MW312.82 g/mol
LogP1.84
Rot. Bonds3

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

2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (PubChem CID 7085032) has the molecular formula C14H16ClFN3S+ and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
PubChem CID7085032
Molecular FormulaC14H16ClFN3S+
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(N2CC[NH+](Cc3cnc(Cl)s3)CC2)cc1
InChIInChI=1S/C14H15ClFN3S/c15-14-17-9-13(20-14)10-18-5-7-19(8-6-18)12-3-1-11(16)2-4-12/h1-4,9H,5-8,10H2/p+1
InChIKeyCNDXSKWUIWEEAS-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (CID 7085032) is 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is Fc1ccc(N2CC[NH+](Cc3cnc(Cl)s3)CC2)cc1.
What is the InChIKey of 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The InChIKey is CNDXSKWUIWEEAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15ClFN3S/c15-14-17-9-13(20-14)10-18-5-7-19(8-6-18)12-3-1-11(16)2-4-12/h1-4,9H,5-8,10H2/p+1.
What are the key properties of 2-chloro-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[4-(4-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-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 7085032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).