[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C18H16N2O3S — CID 2597123

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C18H16N2O3S/c1-11-3-4-12(2)15(7-11)20-17(21)9-23-18(22)13-5-6-14-16(8-13)24-10-19-14/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyJAYHHGOIBUDLKL-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.71
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597123) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597123
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c1
InChIInChI=1S/C18H16N2O3S/c1-11-3-4-12(2)15(7-11)20-17(21)9-23-18(22)13-5-6-14-16(8-13)24-10-19-14/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyJAYHHGOIBUDLKL-UHFFFAOYSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23971506
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597355
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2597123) is [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is JAYHHGOIBUDLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-3-4-12(2)15(7-11)20-17(21)9-23-18(22)13-5-6-14-16(8-13)24-10-19-14/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).