(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N6O5S2 — CID 54364073

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54364073) has the molecular formula C21H24N6O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54364073
• Molecular Formula: C21H24N6O5S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.12
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CN4CC=CCC4)CS[C@@H]23)cs1
• InChI: InChI=1S/C21H24N6O5S2/c22-21-23-13(10-34-21)14(25-32-12-4-5-12)17(28)24-15-18(29)27-16(20(30)31)11(9-33-19(15)27)8-26-6-2-1-3-7-26/h1-2,10,12,15,19H,3-9H2,(H2,22,23)(H,24,28)(H,30,31)/t15-,19+/m1/s1
• InChIKey: UONKMOMENIMIJC-BEFAXECRSA-N
• XLogP: 0.61
• TPSA: 150.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54364073) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC2CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CN4CC=CCC4)CS[C@@H]23)cs1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UONKMOMENIMIJC-BEFAXECRSA-N. The full InChI is InChI=1S/C21H24N6O5S2/c22-21-23-13(10-34-21)14(25-32-12-4-5-12)17(28)24-15-18(29)27-16(20(30)31)11(9-33-19(15)27)8-26-6-2-1-3-7-26/h1-2,10,12,15,19H,3-9H2,(H2,22,23)(H,24,28)(H,30,31)/t15-,19+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 504.59 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54364073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).