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

C14H18F3N3O3S — CID 4136005

IUPACmethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1nc2c(s1)CCCC2)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S/c1-3-10(21)19-13(11(22)23-2,14(15,16)17)20-12-18-8-6-4-5-7-9(8)24-12/h3-7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWMBXMMJEQBAAGZ-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.39
Rot. Bonds5

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

methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 4136005) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID4136005
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1nc2c(s1)CCCC2)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S/c1-3-10(21)19-13(11(22)23-2,14(15,16)17)20-12-18-8-6-4-5-7-9(8)24-12/h3-7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWMBXMMJEQBAAGZ-UHFFFAOYSA-N
XLogP2.39
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.39
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 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 4136005) is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is CCC(=O)NC(Nc1nc2c(s1)CCCC2)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is WMBXMMJEQBAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-3-10(21)19-13(11(22)23-2,14(15,16)17)20-12-18-8-6-4-5-7-9(8)24-12/h3-7H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 365.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 4136005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).