(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H23N7O5S4 — CID 10603559

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10603559) has the molecular formula C22H23N7O5S4 and a molecular weight of 593.74 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10603559
• Molecular Formula: C22H23N7O5S4
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSC4CC[NH2+]C4)CS[C@H]23)cs1
• InChI: InChI=1S/C22H23N7O5S4/c23-22-26-12(8-37-22)15(28-34)18(30)27-16-19(31)29-17(21(32)33)14(9-36-20(16)29)38-13-2-4-24-5-10(13)7-35-11-1-3-25-6-11/h2,4-5,8,11,16,20,25,34H,1,3,6-7,9H2,(H2,23,26)(H,27,30)(H,32,33)/b28-15-/t11?,16-,20-/m1/s1
• InChIKey: XAKDYBOHJFYHQT-IWYKKDJZSA-N
• XLogP: -0.98
• TPSA: 190.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10603559) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSC4CC[NH2+]C4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XAKDYBOHJFYHQT-IWYKKDJZSA-N. The full InChI is InChI=1S/C22H23N7O5S4/c23-22-26-12(8-37-22)15(28-34)18(30)27-16-19(31)29-17(21(32)33)14(9-36-20(16)29)38-13-2-4-24-5-10(13)7-35-11-1-3-25-6-11/h2,4-5,8,11,16,20,25,34H,1,3,6-7,9H2,(H2,23,26)(H,27,30)(H,32,33)/b28-15-/t11?,16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 593.74 g/mol, XLogP of -0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(pyrrolidin-1-ium-3-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10603559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).