(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N6O8S2 — CID 88732076

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88732076) has the molecular formula C20H24N6O8S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88732076
• Molecular Formula: C20H24N6O8S2
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.11
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-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]3S(=O)C2)CC1
• InChI: InChI=1S/C20H24N6O8S2/c1-24-2-4-25(5-3-24)20(32)34-7-11-9-36(33)17-14(16(29)26(17)15(11)18(30)31)23-13(28)6-12-8-35-19(22-12)21-10-27/h8,10,14,17H,2-7,9H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/t14?,17-,36?/m1/s1
• InChIKey: LFOFUQJOFQHALT-SGLOKCKESA-N
• XLogP: -1.61
• TPSA: 178.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	-1.61
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]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88732076) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-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]3S(=O)C2)CC1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LFOFUQJOFQHALT-SGLOKCKESA-N. The full InChI is InChI=1S/C20H24N6O8S2/c1-24-2-4-25(5-3-24)20(32)34-7-11-9-36(33)17-14(16(29)26(17)15(11)18(30)31)23-13(28)6-12-8-35-19(22-12)21-10-27/h8,10,14,17H,2-7,9H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/t14?,17-,36?/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]-5,8-dioxo-5λ4-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]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of -1.61, 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]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88732076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).