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

C27H26FN3O5S2 — CID 2338024

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F
InChIInChI=1S/C27H26FN3O5S2/c1-4-31(5-2)38(34,35)24-15-19(9-12-21(24)28)27(33)36-16-25(32)29-20-10-7-18(8-11-20)26-30-22-13-6-17(3)14-23(22)37-26/h6-15H,4-5,16H2,1-3H3,(H,29,32)
InChIKeyHHESFLBXVRUSCG-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.24
Rot. Bonds9

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 2338024) has the molecular formula C27H26FN3O5S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID2338024
Molecular FormulaC27H26FN3O5S2
Molecular Weight555.65 g/mol
Exact Mass555.13
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F
InChIInChI=1S/C27H26FN3O5S2/c1-4-31(5-2)38(34,35)24-15-19(9-12-21(24)28)27(33)36-16-25(32)29-20-10-7-18(8-11-20)26-30-22-13-6-17(3)14-23(22)37-26/h6-15H,4-5,16H2,1-3H3,(H,29,32)
InChIKeyHHESFLBXVRUSCG-UHFFFAOYSA-N
XLogP5.24
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate with MolForge

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
Tert-butyl 4-[2-[1-benzylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzoate
CID 89967536
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
4-(Diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester
CID 2353548
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 2569739
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596498
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 2338024) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is HHESFLBXVRUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S2/c1-4-31(5-2)38(34,35)24-15-19(9-12-21(24)28)27(33)36-16-25(32)29-20-10-7-18(8-11-20)26-30-22-13-6-17(3)14-23(22)37-26/h6-15H,4-5,16H2,1-3H3,(H,29,32).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 555.65 g/mol, XLogP of 5.24, 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] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 2338024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).