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

C16H13F3N8O5S3 — CID 87520925

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87520925) has the molecular formula C16H13F3N8O5S3 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87520925
• Molecular Formula: C16H13F3N8O5S3
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.01
• IUPAC Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4C(F)(F)F)C3CC2)s1
• InChI: InChI=1S/C16H13F3N8O5S3/c17-16(18,19)9-6(23-13(20)34-9)7(26-32)10(28)22-5-3-1-2-4(33-15-25-24-14(21)35-15)8(12(30)31)27(3)11(5)29/h3,5,32H,1-2H2,(H2,20,23)(H2,21,24)(H,22,28)(H,30,31)/b26-7-
• InChIKey: YHJSUOSJLOXWCI-FFFWXYFFSA-N
• XLogP: 0.93
• TPSA: 210.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87520925) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4C(F)(F)F)C3CC2)s1.

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

The InChIKey is YHJSUOSJLOXWCI-FFFWXYFFSA-N. The full InChI is InChI=1S/C16H13F3N8O5S3/c17-16(18,19)9-6(23-13(20)34-9)7(26-32)10(28)22-5-3-1-2-4(33-15-25-24-14(21)35-15)8(12(30)31)27(3)11(5)29/h3,5,32H,1-2H2,(H2,20,23)(H2,21,24)(H,22,28)(H,30,31)/b26-7-.

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.53 g/mol, XLogP of 0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87520925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).