(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N6O7S2 — CID 88730094

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88730094) has the molecular formula C20H24N6O7S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88730094
• Molecular Formula: C20H24N6O7S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.11
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4csc(NC=O)n4)[C@H]3SC2)CC1
• InChI: InChI=1S/C20H24N6O7S2/c1-24-2-4-25(5-3-24)20(32)33-7-11-8-34-17-14(16(29)26(17)15(11)18(30)31)23-13(28)6-12-9-35-19(22-12)21-10-27/h9-10,14,17H,2-8H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/t14?,17-/m1/s1
• InChIKey: GCWIKSMJASGXOT-FBMWCMRBSA-N
• XLogP: -0.62
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88730094) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4csc(NC=O)n4)[C@H]3SC2)CC1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GCWIKSMJASGXOT-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H24N6O7S2/c1-24-2-4-25(5-3-24)20(32)33-7-11-8-34-17-14(16(29)26(17)15(11)18(30)31)23-13(28)6-12-9-35-19(22-12)21-10-27/h9-10,14,17H,2-8H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/t14?,17-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88730094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).