(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N5O6S3 — CID 54276981

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54276981) has the molecular formula C18H21N5O6S3 and a molecular weight of 499.60 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54276981
• Molecular Formula: C18H21N5O6S3
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.07
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1(SC)C(=O)N2C(C(=O)O)=C(C3CCOC3)CS[C@H]21)c1csc(N)n1
• InChI: InChI=1S/C18H21N5O6S3/c1-28-22-11(10-7-32-17(19)20-10)13(24)21-18(30-2)15(27)23-12(14(25)26)9(6-31-16(18)23)8-3-4-29-5-8/h7-8,16H,3-6H2,1-2H3,(H2,19,20)(H,21,24)(H,25,26)/t8?,16-,18?/m0/s1
• InChIKey: ROBWZUOLHYPTIR-HMHCQBCVSA-N
• XLogP: 0.54
• TPSA: 156.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54276981) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1(SC)C(=O)N2C(C(=O)O)=C(C3CCOC3)CS[C@H]21)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ROBWZUOLHYPTIR-HMHCQBCVSA-N. The full InChI is InChI=1S/C18H21N5O6S3/c1-28-22-11(10-7-32-17(19)20-10)13(24)21-18(30-2)15(27)23-12(14(25)26)9(6-31-16(18)23)8-3-4-29-5-8/h7-8,16H,3-6H2,1-2H3,(H2,19,20)(H,21,24)(H,25,26)/t8?,16-,18?/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-7-methylsulfanyl-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54276981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).