[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate

C19H18N2O3S — CID 2597185

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c(C)c1
InChIInChI=1S/C19H18N2O3S/c1-11-6-12(2)18(13(3)7-11)21-17(22)9-24-19(23)14-4-5-15-16(8-14)25-10-20-15/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyBNOASHFELIAHFL-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.02
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597185) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597185
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c(C)c1
InChIInChI=1S/C19H18N2O3S/c1-11-6-12(2)18(13(3)7-11)21-17(22)9-24-19(23)14-4-5-15-16(8-14)25-10-20-15/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyBNOASHFELIAHFL-UHFFFAOYSA-N
XLogP4.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-methylpyridine-3-carboxylate
CID 71823490
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190429
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate (CID 2597185) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc3ncsc3c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is BNOASHFELIAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-6-12(2)18(13(3)7-11)21-17(22)9-24-19(23)14-4-5-15-16(8-14)25-10-20-15/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).