methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate

C21H20F3N3O4S — CID 90602411

IUPACmethyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-26(2)10-11-27(18(28)13-4-6-14(7-5-13)19(29)30-3)20-25-16-9-8-15(12-17(16)32-20)31-21(22,23)24/h4-9,12H,10-11H2,1-3H3
InChIKeyJOMLCIATHJNREO-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.19
Rot. Bonds7

About methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate

methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (PubChem CID 90602411) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
PubChem CID90602411
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Namemethyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C21H20F3N3O4S/c1-26(2)10-11-27(18(28)13-4-6-14(7-5-13)19(29)30-3)20-25-16-9-8-15(12-17(16)32-20)31-21(22,23)24/h4-9,12H,10-11H2,1-3H3
InChIKeyJOMLCIATHJNREO-UHFFFAOYSA-N
XLogP4.19
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602387
methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43963488
1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7208109
methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507379
N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 90602507
N-[2-(dimethylamino)ethyl]-1-propan-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 90602465
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
N-[2-(dimethylamino)ethyl]-3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507331
3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602642
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CID 90602411) is methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)cc1.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The InChIKey is JOMLCIATHJNREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-26(2)10-11-27(18(28)13-4-6-14(7-5-13)19(29)30-3)20-25-16-9-8-15(12-17(16)32-20)31-21(22,23)24/h4-9,12H,10-11H2,1-3H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate has a molecular weight of 467.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 90602411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).