(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C19H18BrN3OS2 — CID 25319983

IUPAC(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1ccc2nc(N3CCN(C(=O)c4cccc(Br)c4)CC3)sc2c1
InChIInChI=1S/C19H18BrN3OS2/c1-25-15-5-6-16-17(12-15)26-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyWORFOYJCKDZNLE-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.74
Rot. Bonds3

About (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 25319983) has the molecular formula C19H18BrN3OS2 and a molecular weight of 448.41 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID25319983
Molecular FormulaC19H18BrN3OS2
Molecular Weight448.41 g/mol
Exact Mass447.01
IUPAC Name(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCSc1ccc2nc(N3CCN(C(=O)c4cccc(Br)c4)CC3)sc2c1
InChIInChI=1S/C19H18BrN3OS2/c1-25-15-5-6-16-17(12-15)26-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3
InChIKeyWORFOYJCKDZNLE-UHFFFAOYSA-N
XLogP4.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320151
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25320022
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[3-(dimethylamino)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083155

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 25319983) is (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CSc1ccc2nc(N3CCN(C(=O)c4cccc(Br)c4)CC3)sc2c1.
What is the InChIKey of (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is WORFOYJCKDZNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS2/c1-25-15-5-6-16-17(12-15)26-19(21-16)23-9-7-22(8-10-23)18(24)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 448.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25319983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).