(6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

C18H21Cl2N9O5S2 — CID 173411179

About (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

(6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (PubChem CID 173411179) has the molecular formula C18H21Cl2N9O5S2 and a molecular weight of 578.46 g/mol. Its IUPAC name is (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
• PubChem CID: 173411179
• Molecular Formula: C18H21Cl2N9O5S2
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.05
• IUPAC Name: (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1nc(N)ccc1Cl.Cl
• InChI: InChI=1S/C18H20ClN9O5S2.ClH/c1-7(35-17-23-26-27-24-17)18(16(31)32)5-28-14(30)12(15(28)34-6-18)22-13(29)11(25-33-2)10-8(19)3-4-9(20)21-10;/h3-4,7,12,15H,5-6H2,1-2H3,(H2,20,21)(H,22,29)(H,31,32)(H,23,24,26,27);1H/t7?,12?,15-,18?;/m1./s1
• InChIKey: PTCWEOBDXFDUHD-MBMDTZGBSA-N
• XLogP: 0.25
• TPSA: 201.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The IUPAC name of (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (CID 173411179) is (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The canonical SMILES for (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1nc(N)ccc1Cl.Cl.

What is the InChIKey of (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

The InChIKey is PTCWEOBDXFDUHD-MBMDTZGBSA-N. The full InChI is InChI=1S/C18H20ClN9O5S2.ClH/c1-7(35-17-23-26-27-24-17)18(16(31)32)5-28-14(30)12(15(28)34-6-18)22-13(29)11(25-33-2)10-8(19)3-4-9(20)21-10;/h3-4,7,12,15H,5-6H2,1-2H3,(H2,20,21)(H,22,29)(H,31,32)(H,23,24,26,27);1H/t7?,12?,15-,18?;/m1./s1.

What are the key properties of (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?

(6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride has a molecular weight of 578.46 g/mol, XLogP of 0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(6-amino-3-chloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 173411179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).