(6S)-7-[[2-(4-formamido-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

C19H19N9O6S2 — CID 54209809

About (6S)-7-[[2-(4-formamido-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

(6S)-7-[[2-(4-formamido-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 54209809) has the molecular formula C19H19N9O6S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is (6S)-7-[[2-(4-formamido-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: (6S)-7-[[2-(4-formamido-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: 54209809
• Molecular Formula: C19H19N9O6S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.09
• IUPAC Name: (6S)-7-[[2-(4-formamido-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: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cc(NC=O)ccn1
• InChI: InChI=1S/C19H19N9O6S2/c1-27-19(23-25-26-27)36-7-9-6-35-17-13(16(31)28(17)14(9)18(32)33)22-15(30)12(24-34-2)11-5-10(21-8-29)3-4-20-11/h3-5,8,13,17H,6-7H2,1-2H3,(H,22,30)(H,32,33)(H,20,21,29)/t13?,17-/m0/s1
• InChIKey: PVDRKUCXZVIGAD-RUINGEJQSA-N
• XLogP: -0.95
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (6S)-7-[[2-(4-formamido-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 (6S)-7-[[2-(4-formamido-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 54209809) is (6S)-7-[[2-(4-formamido-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 (6S)-7-[[2-(4-formamido-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 (6S)-7-[[2-(4-formamido-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 CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cc(NC=O)ccn1.

What is the InChIKey of (6S)-7-[[2-(4-formamido-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 PVDRKUCXZVIGAD-RUINGEJQSA-N. The full InChI is InChI=1S/C19H19N9O6S2/c1-27-19(23-25-26-27)36-7-9-6-35-17-13(16(31)28(17)14(9)18(32)33)22-15(30)12(24-34-2)11-5-10(21-8-29)3-4-20-11/h3-5,8,13,17H,6-7H2,1-2H3,(H,22,30)(H,32,33)(H,20,21,29)/t13?,17-/m0/s1.

What are the key properties of (6S)-7-[[2-(4-formamido-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?

(6S)-7-[[2-(4-formamido-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 533.55 g/mol, XLogP of -0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-formamido-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 54209809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).