[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate

C25H28N4O4S2 — CID 16874070

IUPAC[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1
InChIInChI=1S/C25H28N4O4S2/c1-4-12-29(13-5-2)35(31,32)21-9-6-19(7-10-21)24(30)33-20-8-11-22-23(18-20)34-25(26-22)28-16-14-27(3)15-17-28/h4-11,18H,1-2,12-17H2,3H3
InChIKeySLUZAUYLZDGUST-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.63
Rot. Bonds9

About [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 16874070) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
PubChem CID16874070
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1
InChIInChI=1S/C25H28N4O4S2/c1-4-12-29(13-5-2)35(31,32)21-9-6-19(7-10-21)24(30)33-20-8-11-22-23(18-20)34-25(26-22)28-16-14-27(3)15-17-28/h4-11,18H,1-2,12-17H2,3H3
InChIKeySLUZAUYLZDGUST-UHFFFAOYSA-N
XLogP3.63
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43981662
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate (CID 16874070) is [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is SLUZAUYLZDGUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-4-12-29(13-5-2)35(31,32)21-9-6-19(7-10-21)24(30)33-20-8-11-22-23(18-20)34-25(26-22)28-16-14-27(3)15-17-28/h4-11,18H,1-2,12-17H2,3H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate?
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 512.66 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 16874070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).