2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid

C21H21N5O8S — CID 173367633

About 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid

2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid (PubChem CID 173367633) has the molecular formula C21H21N5O8S and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid
• PubChem CID: 173367633
• Molecular Formula: C21H21N5O8S
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@H]1CON(C2(C(=O)O)CC(Cc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1
• InChI: InChI=1S/C21H21N5O8S/c1-32-25-15(14-10-35-20(22)24-14)16(27)23-13-9-33-26(17(13)28)21(19(30)31)8-12(18(29)34-21)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H2,22,24)(H,23,27)(H,30,31)/t12?,13-,21?/m0/s1
• InChIKey: CTZIFMCBHMYXQO-LAMFTWINSA-N
• XLogP: -0.08
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid?

The IUPAC name of 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid (CID 173367633) is 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid.

What is the SMILES notation for 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid?

The canonical SMILES for 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid is CON=C(C(=O)N[C@H]1CON(C2(C(=O)O)CC(Cc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1.

What is the InChIKey of 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid?

The InChIKey is CTZIFMCBHMYXQO-LAMFTWINSA-N. The full InChI is InChI=1S/C21H21N5O8S/c1-32-25-15(14-10-35-20(22)24-14)16(27)23-13-9-33-26(17(13)28)21(19(30)31)8-12(18(29)34-21)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H2,22,24)(H,23,27)(H,30,31)/t12?,13-,21?/m0/s1.

What are the key properties of 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid?

2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 503.49 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 173367633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).