methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

C13H16F3N3O3S — CID 660917

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c1-7(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8-5-3-4-6-9(8)23-11/h3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZOXYLXQHVJITPM-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 660917) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID660917
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c1-7(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8-5-3-4-6-9(8)23-11/h3-6H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZOXYLXQHVJITPM-UHFFFAOYSA-N
XLogP2.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 660917) is methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is ZOXYLXQHVJITPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-7(20)18-12(10(21)22-2,13(14,15)16)19-11-17-8-5-3-4-6-9(8)23-11/h3-6H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 351.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 660917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).