(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H19N9O8S4 — CID 173412350

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412350) has the molecular formula C21H19N9O8S4 and a molecular weight of 653.71 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412350
• Molecular Formula: C21H19N9O8S4
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.02
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COc1ccc([N+](=O)[O-])cc1ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C21H19N9O8S4/c1-37-10-3-2-9(30(35)36)4-11(10)38-27-12(14-25-19(22)42-28-14)15(31)24-13-16(32)29-5-21(18(33)34,6-39-17(13)29)7-40-20-26-23-8-41-20/h2-4,8,13,17H,5-7H2,1H3,(H,24,31)(H,33,34)(H2,22,25,28)/t13?,17-,21?/m1/s1
• InChIKey: SPJKRSOLRQGTGS-WAPLAKNRSA-N
• XLogP: 0.93
• TPSA: 238.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412350) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COc1ccc([N+](=O)[O-])cc1ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SPJKRSOLRQGTGS-WAPLAKNRSA-N. The full InChI is InChI=1S/C21H19N9O8S4/c1-37-10-3-2-9(30(35)36)4-11(10)38-27-12(14-25-19(22)42-28-14)15(31)24-13-16(32)29-5-21(18(33)34,6-39-17(13)29)7-40-20-26-23-8-41-20/h2-4,8,13,17H,5-7H2,1H3,(H,24,31)(H,33,34)(H2,22,25,28)/t13?,17-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 653.71 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-5-nitrophenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).