ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C12H18F3N3O4S3 — CID 167878066

IUPACethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cnc(NCCSSCCN)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O2S3.C2HF3O2/c1-2-15-9(14)8-7-13-10(18-8)12-4-6-17-16-5-3-11;3-2(4,5)1(6)7/h7H,2-6,11H2,1H3,(H,12,13);(H,6,7)
InChIKeyFBDXWEXFKCZNCX-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.71
Rot. Bonds9

About ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167878066) has the molecular formula C12H18F3N3O4S3 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167878066
Molecular FormulaC12H18F3N3O4S3
Molecular Weight421.49 g/mol
Exact Mass421.04
IUPAC Nameethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cnc(NCCSSCCN)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O2S3.C2HF3O2/c1-2-15-9(14)8-7-13-10(18-8)12-4-6-17-16-5-3-11;3-2(4,5)1(6)7/h7H,2-6,11H2,1H3,(H,12,13);(H,6,7)
InChIKeyFBDXWEXFKCZNCX-UHFFFAOYSA-N
XLogP2.71
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 167878066) is ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cnc(NCCSSCCN)s1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FBDXWEXFKCZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S3.C2HF3O2/c1-2-15-9(14)8-7-13-10(18-8)12-4-6-17-16-5-3-11;3-2(4,5)1(6)7/h7H,2-6,11H2,1H3,(H,12,13);(H,6,7).
What are the key properties of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 421.49 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167878066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).