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

C18H16BrN3O3S — CID 1346070

IUPAC(3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H16BrN3O3S/c19-14-5-3-4-13(12-14)18(23)22-10-8-21(9-11-22)17-15-6-1-2-7-16(15)26(24,25)20-17/h1-7,12H,8-11H2
InChIKeyBBXKHIQTYJOBCS-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.36
Rot. Bonds1

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

(3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone (PubChem CID 1346070) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
PubChem CID1346070
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name(3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C18H16BrN3O3S/c19-14-5-3-4-13(12-14)18(23)22-10-8-21(9-11-22)17-15-6-1-2-7-16(15)26(24,25)20-17/h1-7,12H,8-11H2
InChIKeyBBXKHIQTYJOBCS-UHFFFAOYSA-N
XLogP2.36
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone (CID 1346070) is (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is BBXKHIQTYJOBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-14-5-3-4-13(12-14)18(23)22-10-8-21(9-11-22)17-15-6-1-2-7-16(15)26(24,25)20-17/h1-7,12H,8-11H2.
What are the key properties of (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 434.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 1346070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).