2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid

C12H10N4O4S — CID 54388519

IUPAC2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
SMILESO=CNc1nc(C(=NOCc2ccccc2)C(=O)O)ns1
InChIInChI=1S/C12H10N4O4S/c17-7-13-12-14-10(16-21-12)9(11(18)19)15-20-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)(H,13,14,16,17)
InChIKeyVEYQUXCMNITWKR-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.11
Rot. Bonds7

About 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid

2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid (PubChem CID 54388519) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid.

Molecular Properties

Compound Name2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
PubChem CID54388519
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
SMILESO=CNc1nc(C(=NOCc2ccccc2)C(=O)O)ns1
InChIInChI=1S/C12H10N4O4S/c17-7-13-12-14-10(16-21-12)9(11(18)19)15-20-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)(H,13,14,16,17)
InChIKeyVEYQUXCMNITWKR-UHFFFAOYSA-N
XLogP1.11
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
CID 135463679
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 173310345
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874

Frequently Asked Questions

What is the IUPAC name of 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid?
The IUPAC name of 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid (CID 54388519) is 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid.
What is the SMILES notation for 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid?
The canonical SMILES for 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid is O=CNc1nc(C(=NOCc2ccccc2)C(=O)O)ns1.
What is the InChIKey of 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid?
The InChIKey is VEYQUXCMNITWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c17-7-13-12-14-10(16-21-12)9(11(18)19)15-20-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)(H,13,14,16,17).
What are the key properties of 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid?
2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid has a molecular weight of 306.30 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid is sourced from PubChem (CID 54388519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).