(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H18N8O5S4 — CID 173387301

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173387301) has the molecular formula C18H18N8O5S4 and a molecular weight of 554.66 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173387301
• Molecular Formula: C18H18N8O5S4
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.03
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2CC(C=CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C18H18N8O5S4/c1-2-4-31-24-9(11-22-16(19)35-25-11)12(27)21-10-13(28)26-6-18(15(29)30,7-33-14(10)26)3-5-32-17-23-20-8-34-17/h2-3,5,8,10,14H,1,4,6-7H2,(H,21,27)(H,29,30)(H2,19,22,25)/t10?,14-,18?/m1/s1
• InChIKey: AMDIECCEIDWYMC-MJFHRTCQSA-N
• XLogP: 0.66
• TPSA: 185.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173387301) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2CC(C=CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AMDIECCEIDWYMC-MJFHRTCQSA-N. The full InChI is InChI=1S/C18H18N8O5S4/c1-2-4-31-24-9(11-22-16(19)35-25-11)12(27)21-10-13(28)26-6-18(15(29)30,7-33-14(10)26)3-5-32-17-23-20-8-34-17/h2-3,5,8,10,14H,1,4,6-7H2,(H,21,27)(H,29,30)(H2,19,22,25)/t10?,14-,18?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 554.66 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173387301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).