(6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H14F3N3O4S3 — CID 54062038

About (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54062038) has the molecular formula C19H14F3N3O4S3 and a molecular weight of 501.53 g/mol. Its IUPAC name is (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54062038
• Molecular Formula: C19H14F3N3O4S3
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.01
• IUPAC Name: (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(Sc2ccc(-c3ncco3)cc2)CS[C@H]2[C@H](NC(=S)CC(F)(F)F)C(=O)N12
• InChI: InChI=1S/C19H14F3N3O4S3/c20-19(21,22)7-12(30)24-13-16(26)25-14(18(27)28)11(8-31-17(13)25)32-10-3-1-9(2-4-10)15-23-5-6-29-15/h1-6,13,17H,7-8H2,(H,24,30)(H,27,28)/t13-,17+/m1/s1
• InChIKey: MAJYTZXQRDHZDB-DYVFJYSZSA-N
• XLogP: 3.88
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54062038) is (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(Sc2ccc(-c3ncco3)cc2)CS[C@H]2[C@H](NC(=S)CC(F)(F)F)C(=O)N12.

What is the InChIKey of (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MAJYTZXQRDHZDB-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H14F3N3O4S3/c20-19(21,22)7-12(30)24-13-16(26)25-14(18(27)28)11(8-31-17(13)25)32-10-3-1-9(2-4-10)15-23-5-6-29-15/h1-6,13,17H,7-8H2,(H,24,30)(H,27,28)/t13-,17+/m1/s1.

What are the key properties of (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 501.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[4-(1,3-oxazol-2-yl)phenyl]sulfanyl-8-oxo-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54062038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).