(6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H22N8O5S4 — CID 173392136

About (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173392136) has the molecular formula C18H22N8O5S4 and a molecular weight of 558.69 g/mol. Its IUPAC name is (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173392136
• Molecular Formula: C18H22N8O5S4
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.06
• IUPAC Name: (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(CN)ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H22N8O5S4/c1-8(2-19)31-25-10(9-3-32-16(20)22-9)12(27)23-11-13(28)26-4-18(15(29)30,5-33-14(11)26)6-34-17-24-21-7-35-17/h3,7-8,11,14H,2,4-6,19H2,1H3,(H2,20,22)(H,23,27)(H,29,30)/t8?,11?,14-,18?/m1/s1
• InChIKey: GTWIDCNVGVDPGT-XTRMVZGCSA-N
• XLogP: -0.09
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	-0.09
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'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173392136) is (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(CN)ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is GTWIDCNVGVDPGT-XTRMVZGCSA-N. The full InChI is InChI=1S/C18H22N8O5S4/c1-8(2-19)31-25-10(9-3-32-16(20)22-9)12(27)23-11-13(28)26-4-18(15(29)30,5-33-14(11)26)6-34-17-24-21-7-35-17/h3,7-8,11,14H,2,4-6,19H2,1H3,(H2,20,22)(H,23,27)(H,29,30)/t8?,11?,14-,18?/m1/s1.

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

(6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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 558.69 g/mol, XLogP of -0.09, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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 173392136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).