methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H23ClN2O3S — CID 86699793

IUPACmethyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-11-10-14-18(28-20(23)24-14)16(12-6-8-13(22)9-7-12)15(11)17(19(25)26-5)27-21(2,3)4/h6-10,17H,1-5H3,(H2,23,24)/t17-/m0/s1
InChIKeyTUJYAXXSKBNCJL-KRWDZBQOSA-N
MW418.95 g/mol
LogP5.54
Rot. Bonds4

About methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86699793) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86699793
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Namemethyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-11-10-14-18(28-20(23)24-14)16(12-6-8-13(22)9-7-12)15(11)17(19(25)26-5)27-21(2,3)4/h6-10,17H,1-5H3,(H2,23,24)/t17-/m0/s1
InChIKeyTUJYAXXSKBNCJL-KRWDZBQOSA-N
XLogP5.54
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86699808
ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700231
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrimidin-5-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158486138
(2S)-2-[2-(3-bromophenyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86699804
methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700424
(2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[7-(4-chlorophenyl)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159542257
ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700256
(2S)-2-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86700189
2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90008949
2-[2-[2-(2-aminoquinolin-6-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123807518
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123829959
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86700273

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86699793) is methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is TUJYAXXSKBNCJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-11-10-14-18(28-20(23)24-14)16(12-6-8-13(22)9-7-12)15(11)17(19(25)26-5)27-21(2,3)4/h6-10,17H,1-5H3,(H2,23,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 418.95 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86699793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).