(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15N7O5S3 — CID 136508945

About (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 136508945) has the molecular formula C19H15N7O5S3 and a molecular weight of 517.57 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 136508945
• Molecular Formula: C19H15N7O5S3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.03
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc5ccccc5s4)CC[C@H]23)ns1
• InChI: InChI=1S/C19H15N7O5S3/c20-18-23-14(25-34-18)12(24-31)15(27)22-11-8-5-6-10(13(17(29)30)26(8)16(11)28)33-19-21-7-3-1-2-4-9(7)32-19/h1-4,8,11,31H,5-6H2,(H,22,27)(H,29,30)(H2,20,23,25)/b24-12-/t8-,11+/m1/s1
• InChIKey: YMICTHFJMWDVBM-PTMOENPCSA-N
• XLogP: 1.49
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 136508945) is (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc5ccccc5s4)CC[C@H]23)ns1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YMICTHFJMWDVBM-PTMOENPCSA-N. The full InChI is InChI=1S/C19H15N7O5S3/c20-18-23-14(25-34-18)12(24-31)15(27)22-11-8-5-6-10(13(17(29)30)26(8)16(11)28)33-19-21-7-3-1-2-4-9(7)32-19/h1-4,8,11,31H,5-6H2,(H,22,27)(H,29,30)(H2,20,23,25)/b24-12-/t8-,11+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 517.57 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 136508945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).