3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N8O6S4 — CID 173434748

About 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173434748) has the molecular formula C20H20N8O6S4 and a molecular weight of 596.70 g/mol. Its IUPAC name is 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173434748
• Molecular Formula: C20H20N8O6S4
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.04
• IUPAC Name: 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CSc3nnc(CNC(C)=O)s3)CSC12)c1csc(N)n1
• InChI: InChI=1S/C20H20N8O6S4/c1-8(29)22-5-11-25-26-20(38-11)35-4-3-9-6-36-17-13(16(31)28(17)14(9)18(32)33)24-15(30)12(27-34-2)10-7-37-19(21)23-10/h3-4,7,13,17H,5-6H2,1-2H3,(H2,21,23)(H,22,29)(H,24,30)(H,32,33)
• InChIKey: HDWXAMBHKJOZQG-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 202.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173434748) is 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=CSc3nnc(CNC(C)=O)s3)CSC12)c1csc(N)n1.

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

The InChIKey is HDWXAMBHKJOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O6S4/c1-8(29)22-5-11-25-26-20(38-11)35-4-3-9-6-36-17-13(16(31)28(17)14(9)18(32)33)24-15(30)12(27-34-2)10-7-37-19(21)23-10/h3-4,7,13,17H,5-6H2,1-2H3,(H2,21,23)(H,22,29)(H,24,30)(H,32,33).

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

3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 596.70 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173434748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).