(6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17Cl2N9O5S2 — CID 88675211

About (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675211) has the molecular formula C18H17Cl2N9O5S2 and a molecular weight of 574.43 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675211
• Molecular Formula: C18H17Cl2N9O5S2
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.02
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nc(N)c(Cl)cc1Cl
• InChI: InChI=1S/C18H17Cl2N9O5S2/c1-28-18(24-26-27-28)36-5-6-4-35-16-11(15(31)29(16)12(6)17(32)33)23-14(30)10(25-34-2)9-7(19)3-8(20)13(21)22-9/h3,11,16H,4-5H2,1-2H3,(H2,21,22)(H,23,30)(H,32,33)/b25-10-/t11?,16-/m1/s1
• InChIKey: HBZBGZWNGQYENN-KDAYKHPASA-N
• XLogP: 0.38
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675211) is (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nc(N)c(Cl)cc1Cl.

What is the InChIKey of (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HBZBGZWNGQYENN-KDAYKHPASA-N. The full InChI is InChI=1S/C18H17Cl2N9O5S2/c1-28-18(24-26-27-28)36-5-6-4-35-16-11(15(31)29(16)12(6)17(32)33)23-14(30)10(25-34-2)9-7(19)3-8(20)13(21)22-9/h3,11,16H,4-5H2,1-2H3,(H2,21,22)(H,23,30)(H,32,33)/b25-10-/t11?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.43 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(6-amino-3,5-dichloro-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).