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

C16H19N5O9S — CID 173367656

About 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(methoxymethyl)-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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid (PubChem CID 173367656) has the molecular formula C16H19N5O9S and a molecular weight of 457.42 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-(methoxymethyl)-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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid
• PubChem CID: 173367656
• Molecular Formula: C16H19N5O9S
• Molecular Weight: 457.42 g/mol
• Exact Mass: 457.09
• IUPAC Name: 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(methoxymethyl)-5-oxooxolane-2-carboxylic acid
• SMILES: COCC1CC(C(=O)O)(N2OC[C@H](NC(=O)C(=NOC)c3csc(N)n3)C2=O)OC1=O
• InChI: InChI=1S/C16H19N5O9S/c1-27-4-7-3-16(14(25)26,30-13(7)24)21-12(23)8(5-29-21)18-11(22)10(20-28-2)9-6-31-15(17)19-9/h6-8H,3-5H2,1-2H3,(H2,17,19)(H,18,22)(H,25,26)/t7?,8-,16?/m0/s1
• InChIKey: YSBSTYHCQRGRSD-NAPXQJNSSA-N
• XLogP: -1.68
• TPSA: 191.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(methoxymethyl)-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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid (CID 173367656) is 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid is COCC1CC(C(=O)O)(N2OC[C@H](NC(=O)C(=NOC)c3csc(N)n3)C2=O)OC1=O.

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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid?

The InChIKey is YSBSTYHCQRGRSD-NAPXQJNSSA-N. The full InChI is InChI=1S/C16H19N5O9S/c1-27-4-7-3-16(14(25)26,30-13(7)24)21-12(23)8(5-29-21)18-11(22)10(20-28-2)9-6-31-15(17)19-9/h6-8H,3-5H2,1-2H3,(H2,17,19)(H,18,22)(H,25,26)/t7?,8-,16?/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-(methoxymethyl)-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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 457.42 g/mol, XLogP of -1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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-(methoxymethyl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 173367656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).