(6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N5O6S4 — CID 22789324

About (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22789324) has the molecular formula C22H23N5O6S4 and a molecular weight of 581.72 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22789324
• Molecular Formula: C22H23N5O6S4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.05
• IUPAC Name: (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(SCCC(=O)O)cc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C22H23N5O6S4/c1-10-25-26-22(37-10)36-9-12-8-35-20-16(19(31)27(20)17(12)21(32)33)24-18(30)15(23)11-2-4-13(5-3-11)34-7-6-14(28)29/h2-5,15-16,20H,6-9,23H2,1H3,(H,24,30)(H,28,29)(H,32,33)/t15?,16?,20-/m0/s1
• InChIKey: PZTCOJLSZZNUCK-PMTKGXAQSA-N
• XLogP: 1.94
• TPSA: 175.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22789324) is (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccc(SCCC(=O)O)cc4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PZTCOJLSZZNUCK-PMTKGXAQSA-N. The full InChI is InChI=1S/C22H23N5O6S4/c1-10-25-26-22(37-10)36-9-12-8-35-20-16(19(31)27(20)17(12)21(32)33)24-18(30)15(23)11-2-4-13(5-3-11)34-7-6-14(28)29/h2-5,15-16,20H,6-9,23H2,1H3,(H,24,30)(H,28,29)(H,32,33)/t15?,16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.72 g/mol, XLogP of 1.94, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22789324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).