(6R)-7-[[(2Z)-2-(6-amino-3-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

C18H19N9O5S2 — CID 88675536

About (6R)-7-[[(2Z)-2-(6-amino-3-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-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 88675536) has the molecular formula C18H19N9O5S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-amino-3-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-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: 88675536
• Molecular Formula: C18H19N9O5S2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.10
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-amino-3-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)c1ccc(N)nc1
• InChI: InChI=1S/C18H19N9O5S2/c1-26-18(22-24-25-26)34-7-9-6-33-16-12(15(29)27(16)13(9)17(30)31)21-14(28)11(23-32-2)8-3-4-10(19)20-5-8/h3-5,12,16H,6-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/b23-11-/t12?,16-/m1/s1
• InChIKey: RXJLPNMKVNRUAD-SEHSZFINSA-N
• XLogP: -0.93
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	-0.93
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-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-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 88675536) is (6R)-7-[[(2Z)-2-(6-amino-3-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-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-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)c1ccc(N)nc1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(6-amino-3-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 RXJLPNMKVNRUAD-SEHSZFINSA-N. The full InChI is InChI=1S/C18H19N9O5S2/c1-26-18(22-24-25-26)34-7-9-6-33-16-12(15(29)27(16)13(9)17(30)31)21-14(28)11(23-32-2)8-3-4-10(19)20-5-8/h3-5,12,16H,6-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/b23-11-/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(6-amino-3-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-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 505.54 g/mol, XLogP of -0.93, 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-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 88675536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).