[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate

C20H20N2O3S — CID 2596907

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc3ncsc3c2)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-11-7-12(2)18(13(3)8-11)22-19(23)14(4)25-20(24)15-5-6-16-17(9-15)26-10-21-16/h5-10,14H,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyLSTUYVJXCQYFQX-CQSZACIVSA-N
MW368.46 g/mol
LogP4.41
Rot. Bonds4

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

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596907) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596907
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc3ncsc3c2)c(C)c1
InChIInChI=1S/C20H20N2O3S/c1-11-7-12(2)18(13(3)8-11)22-19(23)14(4)25-20(24)15-5-6-16-17(9-15)26-10-21-16/h5-10,14H,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyLSTUYVJXCQYFQX-CQSZACIVSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 2596907) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc3ncsc3c2)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is LSTUYVJXCQYFQX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-11-7-12(2)18(13(3)8-11)22-19(23)14(4)25-20(24)15-5-6-16-17(9-15)26-10-21-16/h5-10,14H,1-4H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).