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

C21H18N8O4S4 — CID 139718653

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718653) has the molecular formula C21H18N8O4S4 and a molecular weight of 574.70 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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139718653
• Molecular Formula: C21H18N8O4S4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H18N8O4S4/c1-28-5-3-9(4-6-28)11-8-35-17(23-11)10-7-36-19-13(18(31)29(19)14(10)20(32)34)24-16(30)12(26-33-2)15-25-21(22)37-27-15/h3-6,8,13,19H,7H2,1-2H3,(H3-,22,24,25,27,30,32,34)/b26-12-/t13-,19-/m1/s1
• InChIKey: BNSFOHXXCDJIHL-JIWRQOBOSA-N
• XLogP: 0.30
• TPSA: 156.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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_1', '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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718653) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3nc(-c4cc[n+](C)cc4)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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is BNSFOHXXCDJIHL-JIWRQOBOSA-N. The full InChI is InChI=1S/C21H18N8O4S4/c1-28-5-3-9(4-6-28)11-8-35-17(23-11)10-7-36-19-13(18(31)29(19)14(10)20(32)34)24-16(30)12(26-33-2)15-25-21(22)37-27-15/h3-6,8,13,19H,7H2,1-2H3,(H3-,22,24,25,27,30,32,34)/b26-12-/t13-,19-/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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 574.70 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 13 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-4-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139718653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).