methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

C16H18F3N3O4S — CID 660458

IUPACmethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C16H18F3N3O4S/c1-4-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-7-6-9(26-5-2)8-11(10)27-14/h6-8H,4-5H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIAPUWMMVMPOVSB-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 660458) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID660458
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Namemethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C16H18F3N3O4S/c1-4-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-7-6-9(26-5-2)8-11(10)27-14/h6-8H,4-5H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIAPUWMMVMPOVSB-UHFFFAOYSA-N
XLogP3.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 660458) is methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1.
What is the InChIKey of methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is IAPUWMMVMPOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-4-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-7-6-9(26-5-2)8-11(10)27-14/h6-8H,4-5H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 405.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 660458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).