methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate

C19H19N3O4S2 — CID 646340

IUPACmethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H19N3O4S2/c1-26-18(23)14-5-4-6-15(13-14)28(24,25)22-11-9-21(10-12-22)19-20-16-7-2-3-8-17(16)27-19/h2-8,13H,9-12H2,1H3
InChIKeyLHGZAFFSKYAOSJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate

methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 646340) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
PubChem CID646340
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Namemethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H19N3O4S2/c1-26-18(23)14-5-4-6-15(13-14)28(24,25)22-11-9-21(10-12-22)19-20-16-7-2-3-8-17(16)27-19/h2-8,13H,9-12H2,1H3
InChIKeyLHGZAFFSKYAOSJ-UHFFFAOYSA-N
XLogP2.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate 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 methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate (CID 646340) is methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is LHGZAFFSKYAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-18(23)14-5-4-6-15(13-14)28(24,25)22-11-9-21(10-12-22)19-20-16-7-2-3-8-17(16)27-19/h2-8,13H,9-12H2,1H3.
What are the key properties of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 417.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 646340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).