ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

C20H19F3N4O4S — CID 3722114

IUPACethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-3-30-13-7-8-14-15(10-13)32-18(25-14)27-19(20(21,22)23,17(29)31-4-2)26-16(28)12-6-5-9-24-11-12/h5-11H,3-4H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZIMJCDGRRIUHNK-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.75
Rot. Bonds8

About ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate

ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 3722114) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
PubChem CID3722114
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Nameethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-3-30-13-7-8-14-15(10-13)32-18(25-14)27-19(20(21,22)23,17(29)31-4-2)26-16(28)12-6-5-9-24-11-12/h5-11H,3-4H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyZIMJCDGRRIUHNK-UHFFFAOYSA-N
XLogP3.75
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate (CID 3722114) is ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1cccnc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is ZIMJCDGRRIUHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-3-30-13-7-8-14-15(10-13)32-18(25-14)27-19(20(21,22)23,17(29)31-4-2)26-16(28)12-6-5-9-24-11-12/h5-11H,3-4H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate?
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 468.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 3722114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).