(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N6O7S2 — CID 22818275

About (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818275) has the molecular formula C21H24N6O7S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818275
• Molecular Formula: C21H24N6O7S2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.11
• IUPAC Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1=CCC(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)=CC1
• InChI: InChI=1S/C21H24N6O7S2/c1-9(10-3-5-11(34-2)6-4-10)17(30)22-15-18(31)27-16(20(32)33)12(8-35-19(15)27)13(7-14(28)29)36-21-23-25-26-24-21/h3,6,9,13,15,19H,4-5,7-8H2,1-2H3,(H,22,30)(H,28,29)(H,32,33)(H,23,24,25,26)/t9?,13?,15?,19-/m0/s1
• InChIKey: DAPWRGSKUAHFRA-IFHYGKRFSA-N
• XLogP: 0.76
• TPSA: 187.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818275) is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=CCC(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)=CC1.

What is the InChIKey of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DAPWRGSKUAHFRA-IFHYGKRFSA-N. The full InChI is InChI=1S/C21H24N6O7S2/c1-9(10-3-5-11(34-2)6-4-10)17(30)22-15-18(31)27-16(20(32)33)12(8-35-19(15)27)13(7-14(28)29)36-21-23-25-26-24-21/h3,6,9,13,15,19H,4-5,7-8H2,1-2H3,(H,22,30)(H,28,29)(H,32,33)(H,23,24,25,26)/t9?,13?,15?,19-/m0/s1.

What are the key properties of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[2-(4-methoxycyclohexa-1,4-dien-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).