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

C23H28N4O4S2 — CID 2159247

IUPACN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIInChI=1S/C23H28N4O4S2/c1-5-7-14-27(6-2)33(30,31)19-11-8-17(9-12-19)22(29)25-23-26(4)20-13-10-18(24-16(3)28)15-21(20)32-23/h8-13,15H,5-7,14H2,1-4H3,(H,24,28)/b25-23-
InChIKeyWRMHRTIQPOFKSI-BZZOAKBMSA-N
MW488.64 g/mol
LogP3.75
Rot. Bonds8

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

N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide (PubChem CID 2159247) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide
PubChem CID2159247
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIInChI=1S/C23H28N4O4S2/c1-5-7-14-27(6-2)33(30,31)19-11-8-17(9-12-19)22(29)25-23-26(4)20-13-10-18(24-16(3)28)15-21(20)32-23/h8-13,15H,5-7,14H2,1-4H3,(H,24,28)/b25-23-
InChIKeyWRMHRTIQPOFKSI-BZZOAKBMSA-N
XLogP3.75
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.75
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(ethyl)sulfamoyl]benzamide?
The IUPAC name of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide (CID 2159247) is N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide?
The canonical SMILES for N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide is CCCCN(CC)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(ethyl)sulfamoyl]benzamide?
The InChIKey is WRMHRTIQPOFKSI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-5-7-14-27(6-2)33(30,31)19-11-8-17(9-12-19)22(29)25-23-26(4)20-13-10-18(24-16(3)28)15-21(20)32-23/h8-13,15H,5-7,14H2,1-4H3,(H,24,28)/b25-23-.
What are the key properties of N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide?
N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[butyl(ethyl)sulfamoyl]benzamide has a molecular weight of 488.64 g/mol, XLogP of 3.75, 8 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(ethyl)sulfamoyl]benzamide is sourced from PubChem (CID 2159247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).