[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate

C7H8N4O3S — CID 56631169

IUPAC[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)ON=C(C(N)=O)c1csc(N)n1
InChIInChI=1S/C7H8N4O3S/c1-3(12)14-11-5(6(8)13)4-2-15-7(9)10-4/h2H,1H3,(H2,8,13)(H2,9,10)
InChIKeyWHLSCMAFVKBTHI-UHFFFAOYSA-N
MW228.23 g/mol
LogP-0.52
Rot. Bonds3

About [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate

[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate (PubChem CID 56631169) has the molecular formula C7H8N4O3S and a molecular weight of 228.23 g/mol. Its IUPAC name is [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
PubChem CID56631169
Molecular FormulaC7H8N4O3S
Molecular Weight228.23 g/mol
Exact Mass228.03
IUPAC Name[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
SMILESCC(=O)ON=C(C(N)=O)c1csc(N)n1
InChIInChI=1S/C7H8N4O3S/c1-3(12)14-11-5(6(8)13)4-2-15-7(9)10-4/h2H,1H3,(H2,8,13)(H2,9,10)
InChIKeyWHLSCMAFVKBTHI-UHFFFAOYSA-N
XLogP-0.52
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 53423102
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopropoxyimino)acetamide
CID 89243139
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
CID 173328126
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591
ethyl 2-[(Z)-[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoate
CID 173401753
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 141367897
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776

Frequently Asked Questions

What is the IUPAC name of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate (CID 56631169) is [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate is CC(=O)ON=C(C(N)=O)c1csc(N)n1.
What is the InChIKey of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate?
The InChIKey is WHLSCMAFVKBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3S/c1-3(12)14-11-5(6(8)13)4-2-15-7(9)10-4/h2H,1H3,(H2,8,13)(H2,9,10).
What are the key properties of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate?
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate has a molecular weight of 228.23 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 56631169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).