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

C20H18F3N5O5S — CID 2530077

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C20H18F3N5O5S/c1-11-18(28(31)32)12(2)26(25-11)8-17(30)33-9-15-10-34-19(24-15)27(13(3)29)16-6-4-5-14(7-16)20(21,22)23/h4-7,10H,8-9H2,1-3H3
InChIKeyITSBQCJZJJCXQG-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.31
Rot. Bonds7

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 2530077) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID2530077
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cs1
InChIInChI=1S/C20H18F3N5O5S/c1-11-18(28(31)32)12(2)26(25-11)8-17(30)33-9-15-10-34-19(24-15)27(13(3)29)16-6-4-5-14(7-16)20(21,22)23/h4-7,10H,8-9H2,1-3H3
InChIKeyITSBQCJZJJCXQG-UHFFFAOYSA-N
XLogP4.31
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 16524116
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31210487
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16530344
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869570
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 16540710
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 35193103
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8539556

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 2530077) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is ITSBQCJZJJCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c1-11-18(28(31)32)12(2)26(25-11)8-17(30)33-9-15-10-34-19(24-15)27(13(3)29)16-6-4-5-14(7-16)20(21,22)23/h4-7,10H,8-9H2,1-3H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 497.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 2530077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).