dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate

C20H24N2O4S — CID 71606638

IUPACdimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)Cc2nc(N(C)C)sc2[C@@H]1C(=O)OC
InChIInChI=1S/C20H24N2O4S/c1-11-6-8-12(9-7-11)13-10-14-17(27-20(21-14)22(2)3)16(19(24)26-5)15(13)18(23)25-4/h6-9,13,15-16H,10H2,1-5H3/t13-,15+,16+/m0/s1
InChIKeyGUWHMDKQESTQIX-NUEKZKHPSA-N
MW388.49 g/mol
LogP2.90
Rot. Bonds4

About dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate

dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate (PubChem CID 71606638) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
PubChem CID71606638
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namedimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)Cc2nc(N(C)C)sc2[C@@H]1C(=O)OC
InChIInChI=1S/C20H24N2O4S/c1-11-6-8-12(9-7-11)13-10-14-17(27-20(21-14)22(2)3)16(19(24)26-5)15(13)18(23)25-4/h6-9,13,15-16H,10H2,1-5H3/t13-,15+,16+/m0/s1
InChIKeyGUWHMDKQESTQIX-NUEKZKHPSA-N
XLogP2.90
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate with MolForge

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Related Compounds

dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606636
methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
CID 22896851
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
CID 146258576
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
2-(dimethylamino)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62754872
2-(N,4-dimethylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62753871
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
dimethyl 6-methyl-4-(4-methylphenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57121358
methyl (1S,2S,3R)-2-(4-methylphenyl)-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 10637132
methyl (1R,2R,3R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10573253

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The IUPAC name of dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate (CID 71606638) is dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate is COC(=O)[C@@H]1[C@H](c2ccc(C)cc2)Cc2nc(N(C)C)sc2[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The InChIKey is GUWHMDKQESTQIX-NUEKZKHPSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-11-6-8-12(9-7-11)13-10-14-17(27-20(21-14)22(2)3)16(19(24)26-5)15(13)18(23)25-4/h6-9,13,15-16H,10H2,1-5H3/t13-,15+,16+/m0/s1.
What are the key properties of dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate is sourced from PubChem (CID 71606638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).