6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

C18H18FN3O3S2 — CID 16937352

IUPAC6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C18H18FN3O3S2/c1-25-14-3-5-15(6-4-14)27(23,24)22-10-8-21(9-11-22)18-20-16-7-2-13(19)12-17(16)26-18/h2-7,12H,8-11H2,1H3
InChIKeyVTOWWNYHPVDIIJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.95
Rot. Bonds4

About 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 16937352) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID16937352
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C18H18FN3O3S2/c1-25-14-3-5-15(6-4-14)27(23,24)22-10-8-21(9-11-22)18-20-16-7-2-13(19)12-17(16)26-18/h2-7,12H,8-11H2,1H3
InChIKeyVTOWWNYHPVDIIJ-UHFFFAOYSA-N
XLogP2.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16923913
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
CID 154581253
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16937364
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 16937352) is 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is COc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1.
What is the InChIKey of 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VTOWWNYHPVDIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-25-14-3-5-15(6-4-14)27(23,24)22-10-8-21(9-11-22)18-20-16-7-2-13(19)12-17(16)26-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 407.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).