(6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N5O6S2 — CID 70454526

About (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70454526) has the molecular formula C18H21N5O6S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70454526
• Molecular Formula: C18H21N5O6S2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.09
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=C\C(C)C)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H21N5O6S2/c1-7(2)4-10(13-21-18(19)31-22-13)14(25)20-11-15(26)23-12(17(27)28)9(5-29-8(3)24)6-30-16(11)23/h4,7,11,16H,5-6H2,1-3H3,(H,20,25)(H,27,28)(H2,19,21,22)/b10-4-/t11?,16-/m1/s1
• InChIKey: CFEHKORCWPSQLN-IKZRCVCMSA-N
• XLogP: 0.46
• TPSA: 164.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70454526) is (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=C\C(C)C)c3nsc(N)n3)[C@H]2SC1.

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

The InChIKey is CFEHKORCWPSQLN-IKZRCVCMSA-N. The full InChI is InChI=1S/C18H21N5O6S2/c1-7(2)4-10(13-21-18(19)31-22-13)14(25)20-11-15(26)23-12(17(27)28)9(5-29-8(3)24)6-30-16(11)23/h4,7,11,16H,5-6H2,1-3H3,(H,20,25)(H,27,28)(H2,19,21,22)/b10-4-/t11?,16-/m1/s1.

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

(6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[(Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-4-methylpent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70454526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).