ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate

C15H15F4N3O4S — CID 3363728

IUPACethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)NC(Nc1nc2ccc(F)cc2s1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H15F4N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyMEFSIWCEXXFDDU-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 3363728) has the molecular formula C15H15F4N3O4S and a molecular weight of 409.36 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID3363728
Molecular FormulaC15H15F4N3O4S
Molecular Weight409.36 g/mol
Exact Mass409.07
IUPAC Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)NC(Nc1nc2ccc(F)cc2s1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H15F4N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyMEFSIWCEXXFDDU-UHFFFAOYSA-N
XLogP3.42
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4046117
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
CID 3751892
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]thiophene-3-carboxylate
CID 43968623
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate (CID 3363728) is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate is CCOC(=O)NC(Nc1nc2ccc(F)cc2s1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is MEFSIWCEXXFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate?
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 409.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 3363728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).