2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

C8H7Cl2N3O4S — CID 173368755

IUPAC2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ncsc1NC(=O)C(Cl)Cl
InChIInChI=1S/C8H7Cl2N3O4S/c1-17-13-4(8(15)16)3-7(18-2-11-3)12-6(14)5(9)10/h2,5H,1H3,(H,12,14)(H,15,16)
InChIKeyRWOVRXQISMHSLP-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.32
Rot. Bonds5

About 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (PubChem CID 173368755) has the molecular formula C8H7Cl2N3O4S and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
PubChem CID173368755
Molecular FormulaC8H7Cl2N3O4S
Molecular Weight312.13 g/mol
Exact Mass310.95
IUPAC Name2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ncsc1NC(=O)C(Cl)Cl
InChIInChI=1S/C8H7Cl2N3O4S/c1-17-13-4(8(15)16)3-7(18-2-11-3)12-6(14)5(9)10/h2,5H,1H3,(H,12,14)(H,15,16)
InChIKeyRWOVRXQISMHSLP-UHFFFAOYSA-N
XLogP1.32
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (CID 173368755) is 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1ncsc1NC(=O)C(Cl)Cl.
What is the InChIKey of 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The InChIKey is RWOVRXQISMHSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3O4S/c1-17-13-4(8(15)16)3-7(18-2-11-3)12-6(14)5(9)10/h2,5H,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid has a molecular weight of 312.13 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 173368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).