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

C23H22N8O4S4 — CID 139718679

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139718679) has the molecular formula C23H22N8O4S4 and a molecular weight of 602.75 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• PubChem CID: 139718679
• Molecular Formula: C23H22N8O4S4
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
• SMILES: CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3nc(-c4cccc[n+]4C)cs3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C23H22N8O4S4/c1-10(2)35-28-14(17-27-23(24)39-29-17)18(32)26-15-20(33)31-16(22(34)36)11(8-38-21(15)31)19-25-12(9-37-19)13-6-4-5-7-30(13)3/h4-7,9-10,15,21H,8H2,1-3H3,(H3-,24,26,27,29,32,34,36)/b28-14-/t15-,21-/m1/s1
• InChIKey: BQLMEBXLOYJACK-RQDPRSQTSA-N
• XLogP: 1.08
• TPSA: 156.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	1.08
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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139718679) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[S-])=C(c3nc(-c4cccc[n+]4C)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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-yl)-1,3-thiazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?

The InChIKey is BQLMEBXLOYJACK-RQDPRSQTSA-N. The full InChI is InChI=1S/C23H22N8O4S4/c1-10(2)35-28-14(17-27-23(24)39-29-17)18(32)26-15-20(33)31-16(22(34)36)11(8-38-21(15)31)19-25-12(9-37-19)13-6-4-5-7-30(13)3/h4-7,9-10,15,21H,8H2,1-3H3,(H3-,24,26,27,29,32,34,36)/b28-14-/t15-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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 602.75 g/mol, XLogP of 1.08, 8 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-propan-2-yloxyiminoacetyl]amino]-3-[4-(1-methylpyridin-1-ium-2-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 139718679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).