2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid

C13H16ClN3O6S — CID 54419503

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
SMILESCC(C)(C)OC(=O)CON=C(C(=O)O)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C13H16ClN3O6S/c1-13(2,3)23-9(19)5-22-17-10(11(20)21)7-6-24-12(15-7)16-8(18)4-14/h6H,4-5H2,1-3H3,(H,20,21)(H,15,16,18)
InChIKeyVZUCDDUWXHKFBF-UHFFFAOYSA-N
MW377.81 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid (PubChem CID 54419503) has the molecular formula C13H16ClN3O6S and a molecular weight of 377.81 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
PubChem CID54419503
Molecular FormulaC13H16ClN3O6S
Molecular Weight377.81 g/mol
Exact Mass377.04
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
SMILESCC(C)(C)OC(=O)CON=C(C(=O)O)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C13H16ClN3O6S/c1-13(2,3)23-9(19)5-22-17-10(11(20)21)7-6-24-12(15-7)16-8(18)4-14/h6H,4-5H2,1-3H3,(H,20,21)(H,15,16,18)
InChIKeyVZUCDDUWXHKFBF-UHFFFAOYSA-N
XLogP1.47
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid (CID 54419503) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid is CC(C)(C)OC(=O)CON=C(C(=O)O)c1csc(NC(=O)CCl)n1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid?
The InChIKey is VZUCDDUWXHKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O6S/c1-13(2,3)23-9(19)5-22-17-10(11(20)21)7-6-24-12(15-7)16-8(18)4-14/h6H,4-5H2,1-3H3,(H,20,21)(H,15,16,18).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid has a molecular weight of 377.81 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid is sourced from PubChem (CID 54419503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).