ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate

C8H15N3O5S — CID 153325725

IUPACethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C/C(N)=N/NC(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15N3O5S/c1-3-16-8(13)4-6(9)10-11-7(12)5-17(2,14)15/h3-5H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeySMQRSFOMWCTVKP-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.63
Rot. Bonds6

About ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate

ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate (PubChem CID 153325725) has the molecular formula C8H15N3O5S and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate
PubChem CID153325725
Molecular FormulaC8H15N3O5S
Molecular Weight265.29 g/mol
Exact Mass265.07
IUPAC Nameethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate
SMILESCCOC(=O)C/C(N)=N/NC(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15N3O5S/c1-3-16-8(13)4-6(9)10-11-7(12)5-17(2,14)15/h3-5H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeySMQRSFOMWCTVKP-UHFFFAOYSA-N
XLogP-1.63
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
CID 73177102
ethyl (3Z)-3-amino-3-(2-methylpropanoylhydrazinylidene)propanoate
CID 14871010
ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl 3-amino-3-(benzenesulfonylhydrazinylidene)propanoate
CID 5192357
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
ethyl 2-[ethyl-(2-methylsulfonylacetyl)amino]acetate
CID 61342746
ethyl 3-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoate
CID 87585640
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl 3-amino-3-propyliminopropanoate;hydrochloride
CID 88616125
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
diethyl propanedioate;ethane
CID 123991095

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate (CID 153325725) is ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate is CCOC(=O)C/C(N)=N/NC(=O)CS(C)(=O)=O.
What is the InChIKey of ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate?
The InChIKey is SMQRSFOMWCTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5S/c1-3-16-8(13)4-6(9)10-11-7(12)5-17(2,14)15/h3-5H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate?
ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate has a molecular weight of 265.29 g/mol, XLogP of -1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate is sourced from PubChem (CID 153325725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).