[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C24H20N2O3S — CID 5056165

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C
InChIInChI=1S/C24H20N2O3S/c1-15-8-7-12-19(16(15)2)25-22(27)14-29-24(28)18-10-4-3-9-17(18)23-26-20-11-5-6-13-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeySCTWNXPMGHIRDE-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.38
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 5056165) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID5056165
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C
InChIInChI=1S/C24H20N2O3S/c1-15-8-7-12-19(16(15)2)25-22(27)14-29-24(28)18-10-4-3-9-17(18)23-26-20-11-5-6-13-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeySCTWNXPMGHIRDE-UHFFFAOYSA-N
XLogP5.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107162
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338024
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
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
Methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2552965
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597103
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 5056165) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is SCTWNXPMGHIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-15-8-7-12-19(16(15)2)25-22(27)14-29-24(28)18-10-4-3-9-17(18)23-26-20-11-5-6-13-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 5056165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).