(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C23H21N3O6S2 — CID 174366686

About (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174366686) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 174366686
• Molecular Formula: C23H21N3O6S2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.09
• IUPAC Name: (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1ccco1)NC1C(=O)N2CC(Sc3ccc(Cc4ncco4)cc3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C23H21N3O6S2/c27-17(11-15-2-1-8-31-15)25-19-20(28)26-12-23(22(29)30,13-33-21(19)26)34-16-5-3-14(4-6-16)10-18-24-7-9-32-18/h1-9,19,21H,10-13H2,(H,25,27)(H,29,30)/t19?,21-,23?/m1/s1
• InChIKey: YABRAQHHPWEPDS-YUVVGHDESA-N
• XLogP: 2.42
• TPSA: 125.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174366686) is (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccco1)NC1C(=O)N2CC(Sc3ccc(Cc4ncco4)cc3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is YABRAQHHPWEPDS-YUVVGHDESA-N. The full InChI is InChI=1S/C23H21N3O6S2/c27-17(11-15-2-1-8-31-15)25-19-20(28)26-12-23(22(29)30,13-33-21(19)26)34-16-5-3-14(4-6-16)10-18-24-7-9-32-18/h1-9,19,21H,10-13H2,(H,25,27)(H,29,30)/t19?,21-,23?/m1/s1.

What are the key properties of (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-[4-(1,3-oxazol-2-ylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).