7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N7O5S3 — CID 23329788

About 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 23329788) has the molecular formula C20H23N7O5S3 and a molecular weight of 537.65 g/mol. Its IUPAC name is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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: 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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: 23329788
• Molecular Formula: C20H23N7O5S3
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.09
• IUPAC Name: 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSCc1cc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)ccc1O
• InChI: InChI=1S/C20H23N7O5S3/c1-26-20(23-24-25-26)35-8-11-7-34-18-14(17(30)27(18)15(11)19(31)32)22-16(29)13(21)9-3-4-12(28)10(5-9)6-33-2/h3-5,13-14,18,28H,6-8,21H2,1-2H3,(H,22,29)(H,31,32)
• InChIKey: IOZFEEWLIRTHHI-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 176.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23329788) is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCc1cc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)ccc1O.

What is the InChIKey of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 IOZFEEWLIRTHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O5S3/c1-26-20(23-24-25-26)35-8-11-7-34-18-14(17(30)27(18)15(11)19(31)32)22-16(29)13(21)9-3-4-12(28)10(5-9)6-33-2/h3-5,13-14,18,28H,6-8,21H2,1-2H3,(H,22,29)(H,31,32).

What are the key properties of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 537.65 g/mol, XLogP of 0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-amino-2-[4-hydroxy-3-(methylsulfanylmethyl)phenyl]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 23329788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).