2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

C18H19ClN3S+ — CID 8530371

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESClc1cccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H18ClN3S/c19-14-4-3-5-15(12-14)22-10-8-21(9-11-22)13-18-20-16-6-1-2-7-17(16)23-18/h1-7,12H,8-11,13H2/p+1
InChIKeyZXPUKDZQXXFTSM-UHFFFAOYSA-O
MW344.89 g/mol
LogP2.85
Rot. Bonds3

About 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (PubChem CID 8530371) has the molecular formula C18H19ClN3S+ and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
PubChem CID8530371
Molecular FormulaC18H19ClN3S+
Molecular Weight344.89 g/mol
Exact Mass344.10
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESClc1cccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H18ClN3S/c19-14-4-3-5-15(12-14)22-10-8-21(9-11-22)13-18-20-16-6-1-2-7-17(16)23-18/h1-7,12H,8-11,13H2/p+1
InChIKeyZXPUKDZQXXFTSM-UHFFFAOYSA-O
XLogP2.85
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8933129
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9238256
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 6965338
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (CID 8530371) is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is Clc1cccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is ZXPUKDZQXXFTSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3S/c19-14-4-3-5-15(12-14)22-10-8-21(9-11-22)13-18-20-16-6-1-2-7-17(16)23-18/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 344.89 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 8530371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).