[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C27H27N3O5S2 — CID 2353548

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C27H27N3O5S2/c1-4-30(5-2)37(33,34)22-13-9-20(10-14-22)27(32)35-17-25(31)28-21-11-7-19(8-12-21)26-29-23-15-6-18(3)16-24(23)36-26/h6-16H,4-5,17H2,1-3H3,(H,28,31)
InChIKeyPGGQXUGPYJVIRG-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.10
Rot. Bonds9

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2353548) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2353548
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C27H27N3O5S2/c1-4-30(5-2)37(33,34)22-13-9-20(10-14-22)27(32)35-17-25(31)28-21-11-7-19(8-12-21)26-29-23-15-6-18(3)16-24(23)36-26/h6-16H,4-5,17H2,1-3H3,(H,28,31)
InChIKeyPGGQXUGPYJVIRG-UHFFFAOYSA-N
XLogP5.10
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 2353548) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is PGGQXUGPYJVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-4-30(5-2)37(33,34)22-13-9-20(10-14-22)27(32)35-17-25(31)28-21-11-7-19(8-12-21)26-29-23-15-6-18(3)16-24(23)36-26/h6-16H,4-5,17H2,1-3H3,(H,28,31).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 537.66 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2353548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).