N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide

C22H26N4O4S2 — CID 2159246

IUPACN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIInChI=1S/C22H26N4O4S2/c1-5-6-13-25(3)32(29,30)18-10-7-16(8-11-18)21(28)24-22-26(4)19-12-9-17(23-15(2)27)14-20(19)31-22/h7-12,14H,5-6,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyFFLCMLKIMXBJSV-GYHWCHFESA-N
MW474.61 g/mol
LogP3.36
Rot. Bonds7

About N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide

N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 2159246) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide
PubChem CID2159246
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIInChI=1S/C22H26N4O4S2/c1-5-6-13-25(3)32(29,30)18-10-7-16(8-11-18)21(28)24-22-26(4)19-12-9-17(23-15(2)27)14-20(19)31-22/h7-12,14H,5-6,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyFFLCMLKIMXBJSV-GYHWCHFESA-N
XLogP3.36
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide (CID 2159246) is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1.
What is the InChIKey of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide?
The InChIKey is FFLCMLKIMXBJSV-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-5-6-13-25(3)32(29,30)18-10-7-16(8-11-18)21(28)24-22-26(4)19-12-9-17(23-15(2)27)14-20(19)31-22/h7-12,14H,5-6,13H2,1-4H3,(H,23,27)/b24-22-.
What are the key properties of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide?
N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 474.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 2159246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).