3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O5S4 — CID 135612196

About 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135612196) has the molecular formula C19H20N8O5S4 and a molecular weight of 568.69 g/mol. Its IUPAC name is 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135612196
• Molecular Formula: C19H20N8O5S4
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.04
• IUPAC Name: 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSCc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4cccc(N)n4)C3SC2)s1
• InChI: InChI=1S/C19H20N8O5S4/c20-4-5-33-7-11-24-25-19(36-11)35-9-6-34-17-13(16(29)27(17)14(9)18(30)31)23-15(28)12(26-32)8-2-1-3-10(21)22-8/h1-3,13,17,32H,4-7,20H2,(H2,21,22)(H,23,28)(H,30,31)/b26-12-
• InChIKey: REAOIZZQBQVHFM-ZRGSRPPYSA-N
• XLogP: 0.37
• TPSA: 210.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135612196) is 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSCc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4cccc(N)n4)C3SC2)s1.

What is the InChIKey of 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is REAOIZZQBQVHFM-ZRGSRPPYSA-N. The full InChI is InChI=1S/C19H20N8O5S4/c20-4-5-33-7-11-24-25-19(36-11)35-9-6-34-17-13(16(29)27(17)14(9)18(30)31)23-15(28)12(26-32)8-2-1-3-10(21)22-8/h1-3,13,17,32H,4-7,20H2,(H2,21,22)(H,23,28)(H,30,31)/b26-12-.

What are the key properties of 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.69 g/mol, XLogP of 0.37, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).