(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C22H20N7O4S4+ — CID 139718629

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139718629) has the molecular formula C22H20N7O4S4+ and a molecular weight of 574.72 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139718629
• Molecular Formula: C22H20N7O4S4+
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.05
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3cc(-c4ccc[n+](C)c4)cs3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C22H19N7O4S4/c1-28-5-3-4-10(7-28)11-6-13(35-8-11)12-9-36-20-15(19(31)29(20)16(12)21(32)34)24-18(30)14(26-33-2)17-25-22(23)37-27-17/h3-8,15,20H,9H2,1-2H3,(H3-,23,24,25,27,30,32,34)/p+1/b26-14-/t15-,20-/m1/s1
• InChIKey: GDDATVMWVAWYEK-RUEJZAJCSA-O
• XLogP: 1.29
• TPSA: 143.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139718629) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3cc(-c4ccc[n+](C)c4)cs3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The InChIKey is GDDATVMWVAWYEK-RUEJZAJCSA-O. The full InChI is InChI=1S/C22H19N7O4S4/c1-28-5-3-4-10(7-28)11-6-13(35-8-11)12-9-36-20-15(19(31)29(20)16(12)21(32)34)24-18(30)14(26-33-2)17-25-22(23)37-27-17/h3-8,15,20H,9H2,1-2H3,(H3-,23,24,25,27,30,32,34)/p+1/b26-14-/t15-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 574.72 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-3-yl)thiophen-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139718629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).