methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate

C15H16F3N3O4S — CID 541175

IUPACmethyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCCOc1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C15H16F3N3O4S/c1-4-25-9-5-6-10-11(7-9)26-13(19-10)21-14(12(23)24-3,15(16,17)18)20-8(2)22/h5-7H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKXWCCYHBXGCBIV-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.67
Rot. Bonds6

About methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate

methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate (PubChem CID 541175) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate
PubChem CID541175
Molecular FormulaC15H16F3N3O4S
Molecular Weight391.37 g/mol
Exact Mass391.08
IUPAC Namemethyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCCOc1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C15H16F3N3O4S/c1-4-25-9-5-6-10-11(7-9)26-13(19-10)21-14(12(23)24-3,15(16,17)18)20-8(2)22/h5-7H,4H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKXWCCYHBXGCBIV-UHFFFAOYSA-N
XLogP2.67
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.67
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-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate (CID 541175) is methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate is CCOc1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1.
What is the InChIKey of methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is KXWCCYHBXGCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4S/c1-4-25-9-5-6-10-11(7-9)26-13(19-10)21-14(12(23)24-3,15(16,17)18)20-8(2)22/h5-7H,4H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate?
methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 391.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 541175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).