(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H17N7O6S4 — CID 173420617

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420617) has the molecular formula C19H17N7O6S4 and a molecular weight of 567.66 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420617
• Molecular Formula: C19H17N7O6S4
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.01
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C#CCON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C19H17N7O6S4/c1-2-3-32-25-11(10-4-33-17(22-10)20-8-27)13(28)23-12-14(29)26-5-19(16(30)31,6-34-15(12)26)7-35-18-24-21-9-36-18/h1,4,8-9,12,15H,3,5-7H2,(H,23,28)(H,30,31)(H,20,22,27)/t12?,15-,19?/m1/s1
• InChIKey: PLQJPDZFNILPPE-WXYZLBAPSA-N
• XLogP: 0.18
• TPSA: 176.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420617) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C#CCON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(NC=O)n1.

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

The InChIKey is PLQJPDZFNILPPE-WXYZLBAPSA-N. The full InChI is InChI=1S/C19H17N7O6S4/c1-2-3-32-25-11(10-4-33-17(22-10)20-8-27)13(28)23-12-14(29)26-5-19(16(30)31,6-34-15(12)26)7-35-18-24-21-9-36-18/h1,4,8-9,12,15H,3,5-7H2,(H,23,28)(H,30,31)(H,20,22,27)/t12?,15-,19?/m1/s1.

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 567.66 g/mol, XLogP of 0.18, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).