ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C8H9F3N4O2S — CID 53404567

IUPACethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S/c1-2-17-5(16)3-4(8(9,10)11)14-7(18-3)15-6(12)13/h2H2,1H3,(H4,12,13,14,15)
InChIKeyAKGDRFVYUIFSLG-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.24
Rot. Bonds3

About ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 53404567) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID53404567
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Nameethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S/c1-2-17-5(16)3-4(8(9,10)11)14-7(18-3)15-6(12)13/h2H2,1H3,(H4,12,13,14,15)
InChIKeyAKGDRFVYUIFSLG-UHFFFAOYSA-N
XLogP1.24
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 18694344
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-(diaminomethylideneamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 23545949
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531
ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 162592978
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 53404567) is ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N=C(N)N)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is AKGDRFVYUIFSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c1-2-17-5(16)3-4(8(9,10)11)14-7(18-3)15-6(12)13/h2H2,1H3,(H4,12,13,14,15).
What are the key properties of ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53404567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).