1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

C21H21ClFN3O2S2 — CID 41074431

IUPAC1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H21ClFN3O2S2/c1-28-17-7-6-16(22)20-19(17)24-21(30-20)26-11-9-25(10-12-26)18(27)8-13-29-15-4-2-14(23)3-5-15/h2-7H,8-13H2,1H3
InChIKeyHZVSOFUBAHFOTF-UHFFFAOYSA-N
MW466.00 g/mol
LogP4.93
Rot. Bonds6

About 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (PubChem CID 41074431) has the molecular formula C21H21ClFN3O2S2 and a molecular weight of 466.00 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
PubChem CID41074431
Molecular FormulaC21H21ClFN3O2S2
Molecular Weight466.00 g/mol
Exact Mass465.07
IUPAC Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H21ClFN3O2S2/c1-28-17-7-6-16(22)20-19(17)24-21(30-20)26-11-9-25(10-12-26)18(27)8-13-29-15-4-2-14(23)3-5-15/h2-7H,8-13H2,1H3
InChIKeyHZVSOFUBAHFOTF-UHFFFAOYSA-N
XLogP4.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 41325523
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 121083673
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43994858
1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274595
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one (CID 41074431) is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is COc1ccc(Cl)c2sc(N3CCN(C(=O)CCSc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
The InChIKey is HZVSOFUBAHFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S2/c1-28-17-7-6-16(22)20-19(17)24-21(30-20)26-11-9-25(10-12-26)18(27)8-13-29-15-4-2-14(23)3-5-15/h2-7H,8-13H2,1H3.
What are the key properties of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one?
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one has a molecular weight of 466.00 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 41074431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).