(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H28FN7O6S4 — CID 173275696

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173275696) has the molecular formula C28H28FN7O6S4 and a molecular weight of 705.84 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173275696
• Molecular Formula: C28H28FN7O6S4
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCF)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5ccc(N6CCNCC6)cc5s4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C28H28FN7O6S4/c29-14-42-34-21(17-11-44-27(30)32-17)23(38)33-22-24(39)36-12-28(26(40)41,13-45-25(22)36)3-8-43-20-10-18(37)16-2-1-15(9-19(16)46-20)35-6-4-31-5-7-35/h1-3,8-11,22,25,31H,4-7,12-14H2,(H2,30,32)(H,33,38)(H,40,41)/t22?,25-,28?/m1/s1
• InChIKey: HSUSFXXRGIQNSU-PBYFFWLKSA-N
• XLogP: 2.13
• TPSA: 179.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	2.13
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-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173275696) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCF)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5ccc(N6CCNCC6)cc5s4)(C(=O)O)CS[C@H]23)cs1.

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

The InChIKey is HSUSFXXRGIQNSU-PBYFFWLKSA-N. The full InChI is InChI=1S/C28H28FN7O6S4/c29-14-42-34-21(17-11-44-27(30)32-17)23(38)33-22-24(39)36-12-28(26(40)41,13-45-25(22)36)3-8-43-20-10-18(37)16-2-1-15(9-19(16)46-20)35-6-4-31-5-7-35/h1-3,8-11,22,25,31H,4-7,12-14H2,(H2,30,32)(H,33,38)(H,40,41)/t22?,25-,28?/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 705.84 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[2-(4-oxo-7-piperazin-1-ylthiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173275696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).