sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H18N9NaO5S2 — CID 139820069

About sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139820069) has the molecular formula C18H18N9NaO5S2 and a molecular weight of 527.52 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139820069
• Molecular Formula: C18H18N9NaO5S2
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.08
• IUPAC Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(/C=C/Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C18H19N9O5S2.Na/c1-8-22-25-26(23-8)5-3-4-9-6-33-16-12(15(29)27(16)13(9)17(30)31)21-14(28)11(24-32-2)10-7-34-18(19)20-10;/h3-4,7,12,16H,5-6H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);/q;+1/p-1/b4-3+,24-11?;/t12?,16-;/m1./s1
• InChIKey: PMEUIZJHMVHDPT-MYLLOZPXSA-M
• XLogP: -4.96
• TPSA: 193.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139820069) is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(/C=C/Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PMEUIZJHMVHDPT-MYLLOZPXSA-M. The full InChI is InChI=1S/C18H19N9O5S2.Na/c1-8-22-25-26(23-8)5-3-4-9-6-33-16-12(15(29)27(16)13(9)17(30)31)21-14(28)11(24-32-2)10-7-34-18(19)20-10;/h3-4,7,12,16H,5-6H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);/q;+1/p-1/b4-3+,24-11?;/t12?,16-;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 527.52 g/mol, XLogP of -4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-3-(5-methyltetrazol-2-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139820069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).