6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole

C18H18ClN3OS — CID 121081574

IUPAC6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C18H18ClN3OS/c1-23-15-4-2-3-14(12-15)21-7-9-22(10-8-21)18-20-16-6-5-13(19)11-17(16)24-18/h2-6,11-12H,7-10H2,1H3
InChIKeyLXBYWKITUITZKQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.28
Rot. Bonds3

About 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole

6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121081574) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121081574
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C18H18ClN3OS/c1-23-15-4-2-3-14(12-15)21-7-9-22(10-8-21)18-20-16-6-5-13(19)11-17(16)24-18/h2-6,11-12H,7-10H2,1H3
InChIKeyLXBYWKITUITZKQ-UHFFFAOYSA-N
XLogP4.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
6-chloro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941570
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
6-chloro-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083465
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 121081547
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 108765540

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121081574) is 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole is COc1cccc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1.
What is the InChIKey of 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LXBYWKITUITZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-23-15-4-2-3-14(12-15)21-7-9-22(10-8-21)18-20-16-6-5-13(19)11-17(16)24-18/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 359.88 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121081574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).