(6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N7O7S2+ — CID 131717277

About (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131717277) has the molecular formula C21H20N7O7S2+ and a molecular weight of 546.57 g/mol. Its IUPAC name is (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131717277
• Molecular Formula: C21H20N7O7S2+
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.09
• IUPAC Name: (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(NC(=O)O)n1
• InChI: InChI=1S/C21H19N7O7S2/c1-2-8-35-25-12(15-23-20(37-26-15)24-21(33)34)16(29)22-13-17(30)28-14(19(31)32)11(10-36-18(13)28)9-27-6-4-3-5-7-27/h2-7,13,18H,1,8-10H2,(H3-,22,23,24,26,29,31,32,33,34)/p+1/t13?,18-/m1/s1
• InChIKey: AYWUTDZKILAZDG-PQJIZZRHSA-O
• XLogP: 0.26
• TPSA: 187.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131717277) is (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(NC(=O)O)n1.

What is the InChIKey of (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AYWUTDZKILAZDG-PQJIZZRHSA-O. The full InChI is InChI=1S/C21H19N7O7S2/c1-2-8-35-25-12(15-23-20(37-26-15)24-21(33)34)16(29)22-13-17(30)28-14(19(31)32)11(10-36-18(13)28)9-27-6-4-3-5-7-27/h2-7,13,18H,1,8-10H2,(H3-,22,23,24,26,29,31,32,33,34)/p+1/t13?,18-/m1/s1.

What are the key properties of (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 546.57 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[5-(carboxyamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131717277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).