methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate

C16H15F3N4O5S — CID 55656104

IUPACmethyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H15F3N4O5S/c1-28-14(25)7-10-8-29-15(21-10)22-13(24)4-5-20-11-3-2-9(16(17,18)19)6-12(11)23(26)27/h2-3,6,8,20H,4-5,7H2,1H3,(H,21,22,24)
InChIKeyCFYHCZPQZPVKIQ-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.23
Rot. Bonds8

About methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 55656104) has the molecular formula C16H15F3N4O5S and a molecular weight of 432.38 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID55656104
Molecular FormulaC16H15F3N4O5S
Molecular Weight432.38 g/mol
Exact Mass432.07
IUPAC Namemethyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H15F3N4O5S/c1-28-14(25)7-10-8-29-15(21-10)22-13(24)4-5-20-11-3-2-9(16(17,18)19)6-12(11)23(26)27/h2-3,6,8,20H,4-5,7H2,1H3,(H,21,22,24)
InChIKeyCFYHCZPQZPVKIQ-UHFFFAOYSA-N
XLogP3.23
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986923
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 55656104) is methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CFYHCZPQZPVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5S/c1-28-14(25)7-10-8-29-15(21-10)22-13(24)4-5-20-11-3-2-9(16(17,18)19)6-12(11)23(26)27/h2-3,6,8,20H,4-5,7H2,1H3,(H,21,22,24).
What are the key properties of methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 432.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).