(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H23ClFN7O5S4 — CID 10794291

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10794291) has the molecular formula C22H23ClFN7O5S4 and a molecular weight of 648.19 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10794291
• Molecular Formula: C22H23ClFN7O5S4
• Molecular Weight: 648.19 g/mol
• Exact Mass: 647.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSCC[NH3+])CS[C@H]23)c(Cl)s1
• InChI: InChI=1S/C22H23ClFN7O5S4/c23-17-13(29-22(26)40-17)14(30-36-5-2-24)18(32)28-15-19(33)31-16(21(34)35)12(9-38-20(15)31)39-11-1-4-27-7-10(11)8-37-6-3-25/h1,4,7,15,20H,2-3,5-6,8-9,25H2,(H2,26,29)(H,28,32)(H,34,35)/b30-14-/t15-,20-/m1/s1
• InChIKey: RQZSCKZZMLPQGT-CLDIZIQQSA-N
• XLogP: 0.09
• TPSA: 190.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.19
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10794291) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-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-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSCC[NH3+])CS[C@H]23)c(Cl)s1.

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

The InChIKey is RQZSCKZZMLPQGT-CLDIZIQQSA-N. The full InChI is InChI=1S/C22H23ClFN7O5S4/c23-17-13(29-22(26)40-17)14(30-36-5-2-24)18(32)28-15-19(33)31-16(21(34)35)12(9-38-20(15)31)39-11-1-4-27-7-10(11)8-37-6-3-25/h1,4,7,15,20H,2-3,5-6,8-9,25H2,(H2,26,29)(H,28,32)(H,34,35)/b30-14-/t15-,20-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.19 g/mol, XLogP of 0.09, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[3-(2-azaniumylethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10794291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).