(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H12F3N11O5S3 — CID 88789339

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789339) has the molecular formula C18H12F3N11O5S3 and a molecular weight of 615.56 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789339
• Molecular Formula: C18H12F3N11O5S3
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.01
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOCC(F)(F)F)C(=O)NC2(C=S)C(=O)N3C(C(=O)O)=C(c4ccc5nnnn5n4)CS[C@H]32)ns1
• InChI: InChI=1S/C18H12F3N11O5S3/c19-18(20,21)4-37-27-9(11-23-16(22)40-28-11)12(33)24-17(5-38)14(36)31-10(13(34)35)6(3-39-15(17)31)7-1-2-8-25-29-30-32(8)26-7/h1-2,5,15H,3-4H2,(H,24,33)(H,34,35)(H2,22,23,28)/t15-,17?/m0/s1
• InChIKey: TZPVQMXDPMMYCS-MYJWUSKBSA-N
• XLogP: -0.50
• TPSA: 216.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789339) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOCC(F)(F)F)C(=O)NC2(C=S)C(=O)N3C(C(=O)O)=C(c4ccc5nnnn5n4)CS[C@H]32)ns1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TZPVQMXDPMMYCS-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H12F3N11O5S3/c19-18(20,21)4-37-27-9(11-23-16(22)40-28-11)12(33)24-17(5-38)14(36)31-10(13(34)35)6(3-39-15(17)31)7-1-2-8-25-29-30-32(8)26-7/h1-2,5,15H,3-4H2,(H,24,33)(H,34,35)(H2,22,23,28)/t15-,17?/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 615.56 g/mol, XLogP of -0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2,2-trifluoroethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-3-(tetrazolo[1,5-b]pyridazin-6-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88789339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).