(6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N7O6S2 — CID 154410332

About (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154410332) has the molecular formula C21H23N7O6S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154410332
• Molecular Formula: C21H23N7O6S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.12
• IUPAC Name: (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1cccc(OC)c1
• InChI: InChI=1S/C21H23N7O6S2/c1-4-34-24-14(11-6-5-7-13(8-11)33-3)17(29)22-15-18(30)28-16(20(31)32)12(9-35-19(15)28)10-36-21-23-25-26-27(21)2/h5-8,15,19H,4,9-10H2,1-3H3,(H,22,29)(H,31,32)/t15?,19-/m1/s1
• InChIKey: AFKFIEMYVUCHDP-XCWJXAQQSA-N
• XLogP: 0.49
• TPSA: 161.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154410332) is (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1cccc(OC)c1.

What is the InChIKey of (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AFKFIEMYVUCHDP-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H23N7O6S2/c1-4-34-24-14(11-6-5-7-13(8-11)33-3)17(29)22-15-18(30)28-16(20(31)32)12(9-35-19(15)28)10-36-21-23-25-26-27(21)2/h5-8,15,19H,4,9-10H2,1-3H3,(H,22,29)(H,31,32)/t15?,19-/m1/s1.

What are the key properties of (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 533.59 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-ethoxyimino-2-(3-methoxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154410332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).