sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C17H18N7NaO6S3 — CID 139763126

About sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139763126) has the molecular formula C17H18N7NaO6S3 and a molecular weight of 535.57 g/mol. Its IUPAC name is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139763126
• Molecular Formula: C17H18N7NaO6S3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.04
• IUPAC Name: sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C([O-])=S)=C(CCNC(=O)C(N)=O)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C17H19N7O6S3.Na/c1-30-23-8(7-5-33-17(19)21-7)12(26)22-9-14(28)24-10(16(29)31)6(4-32-15(9)24)2-3-20-13(27)11(18)25;/h5,9,15H,2-4H2,1H3,(H2,18,25)(H2,19,21)(H,20,27)(H,22,26)(H,29,31);/q;+1/p-1/b23-8-;/t9?,15-;/m1./s1
• InChIKey: ILOSSBPUCJAFTC-XROJNWLMSA-M
• XLogP: -5.59
• TPSA: 205.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The IUPAC name of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139763126) is sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

What is the SMILES notation for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The canonical SMILES for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CO/N=C(\C(=O)NC1C(=O)N2C(C([O-])=S)=C(CCNC(=O)C(N)=O)CS[C@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is ILOSSBPUCJAFTC-XROJNWLMSA-M. The full InChI is InChI=1S/C17H19N7O6S3.Na/c1-30-23-8(7-5-33-17(19)21-7)12(26)22-9-14(28)24-10(16(29)31)6(4-32-15(9)24)2-3-20-13(27)11(18)25;/h5,9,15H,2-4H2,1H3,(H2,18,25)(H2,19,21)(H,20,27)(H,22,26)(H,29,31);/q;+1/p-1/b23-8-;/t9?,15-;/m1./s1.

What are the key properties of sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 535.57 g/mol, XLogP of -5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(oxamoylamino)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139763126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).