[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C21H19F3N4O4S — CID 38851406

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)C(=O)c2c(C)nn(C)c2C)cs1
InChIInChI=1S/C21H19F3N4O4S/c1-11-17(12(2)27(4)26-11)18(30)19(31)32-9-15-10-33-20(25-15)28(13(3)29)16-7-5-6-14(8-16)21(22,23)24/h5-8,10H,9H2,1-4H3
InChIKeyBFWQQUYJIXIDAG-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.12
Rot. Bonds6

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 38851406) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID38851406
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)C(=O)c2c(C)nn(C)c2C)cs1
InChIInChI=1S/C21H19F3N4O4S/c1-11-17(12(2)27(4)26-11)18(30)19(31)32-9-15-10-33-20(25-15)28(13(3)29)16-7-5-6-14(8-16)21(22,23)24/h5-8,10H,9H2,1-4H3
InChIKeyBFWQQUYJIXIDAG-UHFFFAOYSA-N
XLogP4.12
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 38851406) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)C(=O)c2c(C)nn(C)c2C)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is BFWQQUYJIXIDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-11-17(12(2)27(4)26-11)18(30)19(31)32-9-15-10-33-20(25-15)28(13(3)29)16-7-5-6-14(8-16)21(22,23)24/h5-8,10H,9H2,1-4H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 480.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 38851406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).