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

C24H21N3O5S2 — CID 42971459

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccc(NS(C)(=O)=O)c4)cc3)sc2c1
InChIInChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(26-20)16-7-9-18(10-8-16)25-22(28)14-32-24(29)17-4-3-5-19(13-17)27-34(2,30)31/h3-13,27H,14H2,1-2H3,(H,25,28)
InChIKeyKDIMFLZACHMMFJ-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.44
Rot. Bonds7

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

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 42971459) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID42971459
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccc(NS(C)(=O)=O)c4)cc3)sc2c1
InChIInChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(26-20)16-7-9-18(10-8-16)25-22(28)14-32-24(29)17-4-3-5-19(13-17)27-34(2,30)31/h3-13,27H,14H2,1-2H3,(H,25,28)
InChIKeyKDIMFLZACHMMFJ-UHFFFAOYSA-N
XLogP4.44
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2359770
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 23935183
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519652
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353424
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8625558
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605024
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46697068

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 42971459) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccc(NS(C)(=O)=O)c4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is KDIMFLZACHMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(26-20)16-7-9-18(10-8-16)25-22(28)14-32-24(29)17-4-3-5-19(13-17)27-34(2,30)31/h3-13,27H,14H2,1-2H3,(H,25,28).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 495.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 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-(methanesulfonamido)benzoate is sourced from PubChem (CID 42971459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).