1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone

C19H17BrClN3OS2 — CID 41115671

IUPAC1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H17BrClN3OS2/c20-13-1-6-16-17(11-13)27-19(22-16)24-9-7-23(8-10-24)18(25)12-26-15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyDYLHDTIDUSMMIZ-UHFFFAOYSA-N
MW482.86 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone (PubChem CID 41115671) has the molecular formula C19H17BrClN3OS2 and a molecular weight of 482.86 g/mol. Its IUPAC name is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
PubChem CID41115671
Molecular FormulaC19H17BrClN3OS2
Molecular Weight482.86 g/mol
Exact Mass480.97
IUPAC Name1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C19H17BrClN3OS2/c20-13-1-6-16-17(11-13)27-19(22-16)24-9-7-23(8-10-24)18(25)12-26-15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2
InChIKeyDYLHDTIDUSMMIZ-UHFFFAOYSA-N
XLogP5.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.86
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfanylbutan-1-one
CID 41272486
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139528
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116458
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390
3-(4-chlorophenyl)sulfanyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115804
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone (CID 41115671) is 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The InChIKey is DYLHDTIDUSMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3OS2/c20-13-1-6-16-17(11-13)27-19(22-16)24-9-7-23(8-10-24)18(25)12-26-15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone has a molecular weight of 482.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 41115671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).