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

C28H27FN6O7S4 — CID 173275606

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173275606) has the molecular formula C28H27FN6O7S4 and a molecular weight of 706.82 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173275606
• Molecular Formula: C28H27FN6O7S4
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.08
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCF)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5ccc(N6CCOCC6)cc5s4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C28H27FN6O7S4/c29-14-42-33-21(17-11-44-27(30)31-17)23(37)32-22-24(38)35-12-28(26(39)40,13-45-25(22)35)3-8-43-20-10-18(36)16-2-1-15(9-19(16)46-20)34-4-6-41-7-5-34/h1-3,8-11,22,25H,4-7,12-14H2,(H2,30,31)(H,32,37)(H,39,40)/t22?,25-,28?/m1/s1
• InChIKey: FSGLBRYXXKZKMC-PBYFFWLKSA-N
• XLogP: 2.56
• TPSA: 176.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173275606) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCF)C(=O)NC2C(=O)N3CC(C=CSc4cc(=O)c5ccc(N6CCOCC6)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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is FSGLBRYXXKZKMC-PBYFFWLKSA-N. The full InChI is InChI=1S/C28H27FN6O7S4/c29-14-42-33-21(17-11-44-27(30)31-17)23(37)32-22-24(38)35-12-28(26(39)40,13-45-25(22)35)3-8-43-20-10-18(36)16-2-1-15(9-19(16)46-20)34-4-6-41-7-5-34/h1-3,8-11,22,25H,4-7,12-14H2,(H2,30,31)(H,32,37)(H,39,40)/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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 706.82 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 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]-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173275606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).