ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate

C20H18F3N3O3S — CID 71779361

IUPACethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C20H18F3N3O3S/c1-2-29-17(28)10-9-16(27)26(12-13-6-3-4-11-24-13)19-25-18-14(20(21,22)23)7-5-8-15(18)30-19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMPCAPNBCOSFKQE-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.59
Rot. Bonds7

About ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate

ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate (PubChem CID 71779361) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate
PubChem CID71779361
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Nameethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C20H18F3N3O3S/c1-2-29-17(28)10-9-16(27)26(12-13-6-3-4-11-24-13)19-25-18-14(20(21,22)23)7-5-8-15(18)30-19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMPCAPNBCOSFKQE-UHFFFAOYSA-N
XLogP4.59
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate with MolForge

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121045762
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519165
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16939124
3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047319
3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate (CID 71779361) is ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate is CCOC(=O)CCC(=O)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate?
The InChIKey is MPCAPNBCOSFKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-2-29-17(28)10-9-16(27)26(12-13-6-3-4-11-24-13)19-25-18-14(20(21,22)23)7-5-8-15(18)30-19/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate?
ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate has a molecular weight of 437.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate is sourced from PubChem (CID 71779361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).