(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid

C12H14N4O5S — CID 14253072

IUPAC(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid
SMILESC#CCO/N=C(\C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H14N4O5S/c1-5-6-20-15-7(9(17)18)8-13-10(22-16-8)14-11(19)21-12(2,3)4/h1H,6H2,2-4H3,(H,17,18)(H,13,14,16,19)/b15-7-
InChIKeyLXGXPCTUGXJPPL-CHHVJCJISA-N
MW326.33 g/mol
LogP1.32
Rot. Bonds5

About (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid

(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid (PubChem CID 14253072) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid
PubChem CID14253072
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Name(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid
SMILESC#CCO/N=C(\C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H14N4O5S/c1-5-6-20-15-7(9(17)18)8-13-10(22-16-8)14-11(19)21-12(2,3)4/h1H,6H2,2-4H3,(H,17,18)(H,13,14,16,19)/b15-7-
InChIKeyLXGXPCTUGXJPPL-CHHVJCJISA-N
XLogP1.32
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid?
The IUPAC name of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid (CID 14253072) is (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid?
The canonical SMILES for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid is C#CCO/N=C(\C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid?
The InChIKey is LXGXPCTUGXJPPL-CHHVJCJISA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-5-6-20-15-7(9(17)18)8-13-10(22-16-8)14-11(19)21-12(2,3)4/h1H,6H2,2-4H3,(H,17,18)(H,13,14,16,19)/b15-7-.
What are the key properties of (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid?
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid has a molecular weight of 326.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetic acid is sourced from PubChem (CID 14253072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).