2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one

C23H26ClN4O2S+ — CID 4063444

IUPAC2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCCC3)ccc2SC1[NH+]1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN4O2S/c24-17-4-6-18(7-5-17)26-11-13-28(14-12-26)23-21(29)25-19-15-16(3-8-20(19)31-23)22(30)27-9-1-2-10-27/h3-8,15,23H,1-2,9-14H2,(H,25,29)/p+1
InChIKeySDAFJJAVHZFWIS-UHFFFAOYSA-O
MW458.01 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one

2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 4063444) has the molecular formula C23H26ClN4O2S+ and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID4063444
Molecular FormulaC23H26ClN4O2S+
Molecular Weight458.01 g/mol
Exact Mass457.15
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(C(=O)N3CCCC3)ccc2SC1[NH+]1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN4O2S/c24-17-4-6-18(7-5-17)26-11-13-28(14-12-26)23-21(29)25-19-15-16(3-8-20(19)31-23)22(30)27-9-1-2-10-27/h3-8,15,23H,1-2,9-14H2,(H,25,29)/p+1
InChIKeySDAFJJAVHZFWIS-UHFFFAOYSA-O
XLogP2.35
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 4063444) is 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(C(=O)N3CCCC3)ccc2SC1[NH+]1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is SDAFJJAVHZFWIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25ClN4O2S/c24-17-4-6-18(7-5-17)26-11-13-28(14-12-26)23-21(29)25-19-15-16(3-8-20(19)31-23)22(30)27-9-1-2-10-27/h3-8,15,23H,1-2,9-14H2,(H,25,29)/p+1.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 458.01 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4063444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).