2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid

C18H17ClN4O8S — CID 54058058

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid (PubChem CID 54058058) has the molecular formula C18H17ClN4O8S and a molecular weight of 484.87 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid
• PubChem CID: 54058058
• Molecular Formula: C18H17ClN4O8S
• Molecular Weight: 484.87 g/mol
• Exact Mass: 484.05
• IUPAC Name: 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid
• SMILES: CC(C)(ON=C(C(=O)O)c1csc(NC(=O)CCl)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H17ClN4O8S/c1-18(2,16(27)30-8-10-3-5-11(6-4-10)23(28)29)31-22-14(15(25)26)12-9-32-17(20-12)21-13(24)7-19/h3-6,9H,7-8H2,1-2H3,(H,25,26)(H,20,21,24)
• InChIKey: LXRHAISCAFVEIS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 170.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.87
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid (CID 54058058) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid.

What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid is CC(C)(ON=C(C(=O)O)c1csc(NC(=O)CCl)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The InChIKey is LXRHAISCAFVEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O8S/c1-18(2,16(27)30-8-10-3-5-11(6-4-10)23(28)29)31-22-14(15(25)26)12-9-32-17(20-12)21-13(24)7-19/h3-6,9H,7-8H2,1-2H3,(H,25,26)(H,20,21,24).

What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid has a molecular weight of 484.87 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetic acid is sourced from PubChem (CID 54058058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).