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

C16H22F3N3O3S — CID 15991482

IUPACmethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-9(2)8-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-6-4-5-7-11(10)26-14/h9H,4-8H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyZSZUKAFVJIPBNX-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.03
Rot. Bonds6

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

methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 15991482) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID15991482
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Namemethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-9(2)8-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-6-4-5-7-11(10)26-14/h9H,4-8H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyZSZUKAFVJIPBNX-UHFFFAOYSA-N
XLogP3.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.03
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-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 15991482) is methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is COC(=O)C(NC(=O)CC(C)C)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is ZSZUKAFVJIPBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-9(2)8-12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10-6-4-5-7-11(10)26-14/h9H,4-8H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 393.43 g/mol, XLogP of 3.03, 6 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-(3-methylbutanoylamino)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 15991482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).