8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H17F3N2O5S4 — CID 10531798

About 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10531798) has the molecular formula C25H17F3N2O5S4 and a molecular weight of 610.68 g/mol. Its IUPAC name is 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10531798
• Molecular Formula: C25H17F3N2O5S4
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.00
• IUPAC Name: 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cc(=O)c4c(C(F)(F)F)cccc4s3)CSC12
• InChI: InChI=1S/C25H17F3N2O5S4/c26-25(27,28)14-4-1-5-16-19(14)15(31)10-18(39-16)37-8-6-12-11-38-23-20(22(33)30(23)21(12)24(34)35)29-17(32)9-13-3-2-7-36-13/h1-8,10,20,23H,9,11H2,(H,29,32)(H,34,35)/b8-6+
• InChIKey: HRRYGTNEGBTIDY-SOFGYWHQSA-N
• XLogP: 4.93
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10531798) is 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cc(=O)c4c(C(F)(F)F)cccc4s3)CSC12.

What is the InChIKey of 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HRRYGTNEGBTIDY-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H17F3N2O5S4/c26-25(27,28)14-4-1-5-16-19(14)15(31)10-18(39-16)37-8-6-12-11-38-23-20(22(33)30(23)21(12)24(34)35)29-17(32)9-13-3-2-7-36-13/h1-8,10,20,23H,9,11H2,(H,29,32)(H,34,35)/b8-6+.

What are the key properties of 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 610.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10531798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).