2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal

C9H9N7O3S — CID 57133896

IUPAC2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal
SMILESNc1nc(CON=C(C=O)C(=O)Cn2cnnn2)cs1
InChIInChI=1S/C9H9N7O3S/c10-9-12-6(4-20-9)3-19-13-7(2-17)8(18)1-16-5-11-14-15-16/h2,4-5H,1,3H2,(H2,10,12)
InChIKeyVUWCPIXEENNYJF-UHFFFAOYSA-N
MW295.28 g/mol
LogP-0.95
Rot. Bonds7

About 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal

2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal (PubChem CID 57133896) has the molecular formula C9H9N7O3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal
PubChem CID57133896
Molecular FormulaC9H9N7O3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal
SMILESNc1nc(CON=C(C=O)C(=O)Cn2cnnn2)cs1
InChIInChI=1S/C9H9N7O3S/c10-9-12-6(4-20-9)3-19-13-7(2-17)8(18)1-16-5-11-14-15-16/h2,4-5H,1,3H2,(H2,10,12)
InChIKeyVUWCPIXEENNYJF-UHFFFAOYSA-N
XLogP-0.95
TPSA138.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid
CID 154451443
4-[[[(5-methyltetrazol-1-yl)-thiophen-3-ylmethylidene]amino]oxymethyl]-1,3-thiazol-2-amine
CID 76677915
ethyl 2-(tetrazol-1-yl)acetate
CID 14415264
acetic acid;tris(4-ethyl-1,3-thiazol-2-amine)
CID 173153334
2-(2-amino-1,3-thiazol-4-yl)-N-cyclohexyl-N-ethylacetamide
CID 62797286
4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
CID 86647359
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1,3-thiazol-2-amine;methane
CID 160840726
2-(2-amino-1,3-thiazol-4-yl)-N-formylacetamide
CID 56988029
(2-amino-1,3-thiazol-4-yl) (2Z)-2-hydroxyiminoacetate
CID 88605381
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54119505
1-(2-amino-1,3-thiazol-4-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107062093
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal?
The IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal (CID 57133896) is 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal is Nc1nc(CON=C(C=O)C(=O)Cn2cnnn2)cs1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal?
The InChIKey is VUWCPIXEENNYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O3S/c10-9-12-6(4-20-9)3-19-13-7(2-17)8(18)1-16-5-11-14-15-16/h2,4-5H,1,3H2,(H2,10,12).
What are the key properties of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal?
2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal has a molecular weight of 295.28 g/mol, XLogP of -0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal is sourced from PubChem (CID 57133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).