2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride

C8H15ClN4O3S — CID 88710919

IUPAC2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride
SMILESCC(=O)OCCc1csc(N=C(N)N)n1.Cl.O
InChIInChI=1S/C8H12N4O2S.ClH.H2O/c1-5(13)14-3-2-6-4-15-8(11-6)12-7(9)10;;/h4H,2-3H2,1H3,(H4,9,10,11,12);1H;1H2
InChIKeyNGJKEQGDFGAIDU-UHFFFAOYSA-N
MW282.75 g/mol
LogP-0.25
Rot. Bonds4

About 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride (PubChem CID 88710919) has the molecular formula C8H15ClN4O3S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride
PubChem CID88710919
Molecular FormulaC8H15ClN4O3S
Molecular Weight282.75 g/mol
Exact Mass282.06
IUPAC Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride
SMILESCC(=O)OCCc1csc(N=C(N)N)n1.Cl.O
InChIInChI=1S/C8H12N4O2S.ClH.H2O/c1-5(13)14-3-2-6-4-15-8(11-6)12-7(9)10;;/h4H,2-3H2,1H3,(H4,9,10,11,12);1H;1H2
InChIKeyNGJKEQGDFGAIDU-UHFFFAOYSA-N
XLogP-0.25
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 5-0.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride?
The IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride (CID 88710919) is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride?
The canonical SMILES for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride is CC(=O)OCCc1csc(N=C(N)N)n1.Cl.O.
What is the InChIKey of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride?
The InChIKey is NGJKEQGDFGAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S.ClH.H2O/c1-5(13)14-3-2-6-4-15-8(11-6)12-7(9)10;;/h4H,2-3H2,1H3,(H4,9,10,11,12);1H;1H2.
What are the key properties of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride?
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride has a molecular weight of 282.75 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethyl acetate;hydrate;hydrochloride is sourced from PubChem (CID 88710919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).