2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

C10H16N3O6PS — CID 54481551

IUPAC2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCCOP(=O)(Nc1nc(C(=NOC)C(=O)O)cs1)OCC
InChIInChI=1S/C10H16N3O6PS/c1-4-18-20(16,19-5-2)13-10-11-7(6-21-10)8(9(14)15)12-17-3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16)
InChIKeyXPIGXTKWWHNTTH-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.17
Rot. Bonds9

About 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (PubChem CID 54481551) has the molecular formula C10H16N3O6PS and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
PubChem CID54481551
Molecular FormulaC10H16N3O6PS
Molecular Weight337.29 g/mol
Exact Mass337.05
IUPAC Name2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCCOP(=O)(Nc1nc(C(=NOC)C(=O)O)cs1)OCC
InChIInChI=1S/C10H16N3O6PS/c1-4-18-20(16,19-5-2)13-10-11-7(6-21-10)8(9(14)15)12-17-3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16)
InChIKeyXPIGXTKWWHNTTH-UHFFFAOYSA-N
XLogP2.17
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-methoxyimino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 175344426
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
ethyl (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 11118700
methyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 54179551
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 141367897
(2E)-2-[2-[(2,2-dimethyl-3,3-diphenylpropanoyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 87453165
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (CID 54481551) is 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is CCOP(=O)(Nc1nc(C(=NOC)C(=O)O)cs1)OCC.
What is the InChIKey of 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The InChIKey is XPIGXTKWWHNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O6PS/c1-4-18-20(16,19-5-2)13-10-11-7(6-21-10)8(9(14)15)12-17-3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16).
What are the key properties of 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid has a molecular weight of 337.29 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 54481551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).