sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane

C18H23N8NaO4S4 — CID 173430555

About sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane

sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane (PubChem CID 173430555) has the molecular formula C18H23N8NaO4S4 and a molecular weight of 566.69 g/mol. Its IUPAC name is sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane.

Molecular Properties

• Compound Name: sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane
• PubChem CID: 173430555
• Molecular Formula: C18H23N8NaO4S4
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.06
• IUPAC Name: sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane
• SMILES: CC.Cn1nnnc1SCC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=CS)c3csc(N)n3)C(=O)N2C1.[Na+]
• InChI: InChI=1S/C16H18N8O4S4.C2H6.Na/c1-23-15(20-21-22-23)32-6-16(13(27)28)4-24-11(26)9(12(24)31-5-16)19-10(25)7(2-29)8-3-30-14(17)18-8;1-2;/h2-3,9,12,29H,4-6H2,1H3,(H2,17,18)(H,19,25)(H,27,28);1-2H3;/q;;+1/p-1/t9?,12-,16?;;/m1../s1
• InChIKey: MDMFGDROKCMBLL-JDMFFVIUSA-M
• XLogP: -3.52
• TPSA: 172.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane?

The IUPAC name of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane (CID 173430555) is sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane.

What is the SMILES notation for sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane?

The canonical SMILES for sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane is CC.Cn1nnnc1SCC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=CS)c3csc(N)n3)C(=O)N2C1.[Na+].

What is the InChIKey of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane?

The InChIKey is MDMFGDROKCMBLL-JDMFFVIUSA-M. The full InChI is InChI=1S/C16H18N8O4S4.C2H6.Na/c1-23-15(20-21-22-23)32-6-16(13(27)28)4-24-11(26)9(12(24)31-5-16)19-10(25)7(2-29)8-3-30-14(17)18-8;1-2;/h2-3,9,12,29H,4-6H2,1H3,(H2,17,18)(H,19,25)(H,27,28);1-2H3;/q;;+1/p-1/t9?,12-,16?;;/m1../s1.

What are the key properties of sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane?

sodium;(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane has a molecular weight of 566.69 g/mol, XLogP of -3.52, 7 rotatable bonds, 3 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)-3-sulfanylprop-2-enoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate;ethane is sourced from PubChem (CID 173430555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).