(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H18ClN5O7S2 — CID 173359426

About (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173359426) has the molecular formula C17H18ClN5O7S2 and a molecular weight of 503.95 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173359426
• Molecular Formula: C17H18ClN5O7S2
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.03
• IUPAC Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)C(=O)O)c3nc(N)sc3Cl)C(=O)N2C1
• InChI: InChI=1S/C17H18ClN5O7S2/c1-3-17(15(28)29)4-23-12(25)9(13(23)31-5-17)20-11(24)8(22-30-6(2)14(26)27)7-10(18)32-16(19)21-7/h3,6,9,13H,1,4-5H2,2H3,(H2,19,21)(H,20,24)(H,26,27)(H,28,29)/t6?,9?,13-,17?/m1/s1
• InChIKey: QTRZEWGCOASYRX-VSKVXREKSA-N
• XLogP: 0.23
• TPSA: 184.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173359426) is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)C(=O)O)c3nc(N)sc3Cl)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QTRZEWGCOASYRX-VSKVXREKSA-N. The full InChI is InChI=1S/C17H18ClN5O7S2/c1-3-17(15(28)29)4-23-12(25)9(13(23)31-5-17)20-11(24)8(22-30-6(2)14(26)27)7-10(18)32-16(19)21-7/h3,6,9,13H,1,4-5H2,2H3,(H2,19,21)(H,20,24)(H,26,27)(H,28,29)/t6?,9?,13-,17?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 503.95 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173359426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).