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

C19H21N3O3S2 — CID 121083710

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(c2nc3ccc(S(C)(=O)=O)cc3s2)CC1
InChIInChI=1S/C19H21N3O3S2/c1-25-17-6-4-3-5-16(17)21-9-11-22(12-10-21)19-20-15-8-7-14(27(2,23)24)13-18(15)26-19/h3-8,13H,9-12H2,1-2H3
InChIKeyVFJWMVCQTRIYEM-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.04
Rot. Bonds4

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (PubChem CID 121083710) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
PubChem CID121083710
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(c2nc3ccc(S(C)(=O)=O)cc3s2)CC1
InChIInChI=1S/C19H21N3O3S2/c1-25-17-6-4-3-5-16(17)21-9-11-22(12-10-21)19-20-15-8-7-14(27(2,23)24)13-18(15)26-19/h3-8,13H,9-12H2,1-2H3
InChIKeyVFJWMVCQTRIYEM-UHFFFAOYSA-N
XLogP3.04
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 16938235
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (CID 121083710) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is COc1ccccc1N1CCN(c2nc3ccc(S(C)(=O)=O)cc3s2)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The InChIKey is VFJWMVCQTRIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-25-17-6-4-3-5-16(17)21-9-11-22(12-10-21)19-20-15-8-7-14(27(2,23)24)13-18(15)26-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole has a molecular weight of 403.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 121083710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).