(6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H21N5O9S2 — CID 54012576

About (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54012576) has the molecular formula C22H21N5O9S2 and a molecular weight of 563.57 g/mol. Its IUPAC name is (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54012576
• Molecular Formula: C22H21N5O9S2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.08
• IUPAC Name: (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)[C@@H]3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C22H21N5O9S2/c1-2-26-18(32)16(30)24-25-22(26)38-8-10-7-37-19-13(17(31)27(19)14(10)21(35)36)23-15(29)12(20(33)34)9-3-5-11(28)6-4-9/h3-6,12-13,19,28H,2,7-8H2,1H3,(H,23,29)(H,24,30)(H,33,34)(H,35,36)/t12?,13?,19-/m0/s1
• InChIKey: KTJXIVOSSCRXPW-RMTLACHYSA-N
• XLogP: -0.64
• TPSA: 211.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54012576) is (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1c(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)[C@@H]3SC2)n[nH]c(=O)c1=O.

What is the InChIKey of (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KTJXIVOSSCRXPW-RMTLACHYSA-N. The full InChI is InChI=1S/C22H21N5O9S2/c1-2-26-18(32)16(30)24-25-22(26)38-8-10-7-37-19-13(17(31)27(19)14(10)21(35)36)23-15(29)12(20(33)34)9-3-5-11(28)6-4-9/h3-6,12-13,19,28H,2,7-8H2,1H3,(H,23,29)(H,24,30)(H,33,34)(H,35,36)/t12?,13?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of -0.64, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54012576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).