2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H23Cl2N3O3S — CID 164618208

IUPAC2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c22-17-7-5-8-18(20(17)23)25-14-12-24(13-15-25)10-3-4-11-26-21(27)16-6-1-2-9-19(16)30(26,28)29/h1-2,5-9H,3-4,10-15H2
InChIKeyJZZWTXIQHYXBKT-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.74
Rot. Bonds6

About 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 164618208) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID164618208
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c22-17-7-5-8-18(20(17)23)25-14-12-24(13-15-25)10-3-4-11-26-21(27)16-6-1-2-9-19(16)30(26,28)29/h1-2,5-9H,3-4,10-15H2
InChIKeyJZZWTXIQHYXBKT-UHFFFAOYSA-N
XLogP3.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 164618208) is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JZZWTXIQHYXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c22-17-7-5-8-18(20(17)23)25-14-12-24(13-15-25)10-3-4-11-26-21(27)16-6-1-2-9-19(16)30(26,28)29/h1-2,5-9H,3-4,10-15H2.
What are the key properties of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 468.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 164618208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).