azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H25N11O10S4 — CID 131715872

About azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131715872) has the molecular formula C25H25N11O10S4 and a molecular weight of 767.81 g/mol. Its IUPAC name is azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131715872
• Molecular Formula: C25H25N11O10S4
• Molecular Weight: 767.81 g/mol
• Exact Mass: 767.07
• IUPAC Name: azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(=NOCC(=O)NNC(=O)NC(=O)c2ccc(O)c(O)c2)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CS[C@H]23)cs1.[NH4+]
• InChI: InChI=1S/C25H22N10O10S4.H3N/c26-23-28-11(7-47-23)15(34-45-4-14(38)31-32-24(44)30-18(39)9-1-2-12(36)13(37)3-9)19(40)29-16-20(41)35-17(22(42)43)10(5-46-21(16)35)6-48-25-33-27-8-49-25;/h1-3,7-8,16,21,36-37H,4-6H2,(H2,26,28)(H,29,40)(H,31,38)(H,42,43)(H2,30,32,39,44);1H3/t16?,21-;/m1./s1
• InChIKey: XZJSXKZURKSLDP-QDCIUMTQSA-N
• XLogP: -1.55
• TPSA: 340.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.81
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131715872) is azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(=NOCC(=O)NNC(=O)NC(=O)c2ccc(O)c(O)c2)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CS[C@H]23)cs1.[NH4+].

What is the InChIKey of azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XZJSXKZURKSLDP-QDCIUMTQSA-N. The full InChI is InChI=1S/C25H22N10O10S4.H3N/c26-23-28-11(7-47-23)15(34-45-4-14(38)31-32-24(44)30-18(39)9-1-2-12(36)13(37)3-9)19(40)29-16-20(41)35-17(22(42)43)10(5-46-21(16)35)6-48-25-33-27-8-49-25;/h1-3,7-8,16,21,36-37H,4-6H2,(H2,26,28)(H,29,40)(H,31,38)(H,42,43)(H2,30,32,39,44);1H3/t16?,21-;/m1./s1.

What are the key properties of azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 767.81 g/mol, XLogP of -1.55, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131715872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).