7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H11F6N7O5S3 — CID 91470597

About 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91470597) has the molecular formula C17H11F6N7O5S3 and a molecular weight of 603.51 g/mol. Its IUPAC name is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91470597
• Molecular Formula: C17H11F6N7O5S3
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.99
• IUPAC Name: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4nc(C(F)(F)F)c(C(F)(F)F)s4)CCC23)ns1
• InChI: InChI=1S/C17H11F6N7O5S3/c18-16(19,20)8-9(17(21,22)23)37-15(26-8)36-4-2-1-3-5(12(32)30(3)7(4)13(33)34)25-11(31)6(28-35)10-27-14(24)38-29-10/h3,5-6H,1-2H2,(H,25,31)(H,33,34)(H2,24,27,29)
• InChIKey: BDHKKCSLRFFNDH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 180.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91470597) is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(N=O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4nc(C(F)(F)F)c(C(F)(F)F)s4)CCC23)ns1.

What is the InChIKey of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BDHKKCSLRFFNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N7O5S3/c18-16(19,20)8-9(17(21,22)23)37-15(26-8)36-4-2-1-3-5(12(32)30(3)7(4)13(33)34)25-11(31)6(28-35)10-27-14(24)38-29-10/h3,5-6H,1-2H2,(H,25,31)(H,33,34)(H2,24,27,29).

What are the key properties of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 603.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91470597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).