acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium

C7H10N3O2S+ — CID 88789165

IUPACacetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium
SMILESCC(=O)/[N+](CC(N)=O)=C1\N=CCS1
InChIInChI=1S/C7H9N3O2S/c1-5(11)10(4-6(8)12)7-9-2-3-13-7/h2H,3-4H2,1H3,(H-,8,12)/p+1
InChIKeyUNAXRHHKEHHFDU-UHFFFAOYSA-O
MW200.24 g/mol
LogP-0.80
Rot. Bonds2

About acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium

acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium (PubChem CID 88789165) has the molecular formula C7H10N3O2S+ and a molecular weight of 200.24 g/mol. Its IUPAC name is acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium.

Molecular Properties

Compound Nameacetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium
PubChem CID88789165
Molecular FormulaC7H10N3O2S+
Molecular Weight200.24 g/mol
Exact Mass200.05
IUPAC Nameacetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium
SMILESCC(=O)/[N+](CC(N)=O)=C1\N=CCS1
InChIInChI=1S/C7H9N3O2S/c1-5(11)10(4-6(8)12)7-9-2-3-13-7/h2H,3-4H2,1H3,(H-,8,12)/p+1
InChIKeyUNAXRHHKEHHFDU-UHFFFAOYSA-O
XLogP-0.80
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium?
The IUPAC name of acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium (CID 88789165) is acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium.
What is the SMILES notation for acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium?
The canonical SMILES for acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium is CC(=O)/[N+](CC(N)=O)=C1\N=CCS1.
What is the InChIKey of acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium?
The InChIKey is UNAXRHHKEHHFDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N3O2S/c1-5(11)10(4-6(8)12)7-9-2-3-13-7/h2H,3-4H2,1H3,(H-,8,12)/p+1.
What are the key properties of acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium?
acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium has a molecular weight of 200.24 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(2-amino-2-oxoethyl)-(5H-1,3-thiazol-2-ylidene)azanium is sourced from PubChem (CID 88789165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).