(7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20N9O6S4+ — CID 25218297

About (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25218297) has the molecular formula C22H20N9O6S4+ and a molecular weight of 634.73 g/mol. Its IUPAC name is (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25218297
• Molecular Formula: C22H20N9O6S4+
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.04
• IUPAC Name: (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)ns3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C22H19N9O6S4/c1-37-28-13(10-7-39-21(24)25-10)17(33)26-14-18(34)31-15(20(35)36)11(8-38-19(14)31)40-22-27-16(29-41-22)9-2-4-30(5-3-9)6-12(23)32/h2-5,7,14,19H,6,8H2,1H3,(H5-,23,24,25,26,32,33,35,36)/p+1/b28-13+/t14-,19?/m1/s1
• InChIKey: XMNOOWBDVXNOPU-RATPNFEKSA-O
• XLogP: -0.14
• TPSA: 219.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25218297) is (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)ns3)CSC12)c1csc(N)n1.

What is the InChIKey of (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XMNOOWBDVXNOPU-RATPNFEKSA-O. The full InChI is InChI=1S/C22H19N9O6S4/c1-37-28-13(10-7-39-21(24)25-10)17(33)26-14-18(34)31-15(20(35)36)11(8-38-19(14)31)40-22-27-16(29-41-22)9-2-4-30(5-3-9)6-12(23)32/h2-5,7,14,19H,6,8H2,1H3,(H5-,23,24,25,26,32,33,35,36)/p+1/b28-13+/t14-,19?/m1/s1.

What are the key properties of (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 634.73 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[3-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-5-yl]sulfanyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25218297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).