(6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N5O8S2 — CID 70584481

About (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70584481) has the molecular formula C21H21N5O8S2 and a molecular weight of 535.56 g/mol. Its IUPAC name is (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70584481
• Molecular Formula: C21H21N5O8S2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.08
• IUPAC Name: (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)COCc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4O)[C@H]3SC2)n[nH]1
• InChI: InChI=1S/C21H21N5O8S2/c27-12-4-2-1-3-10(12)5-14(28)23-16-18(31)26-17(20(32)33)11(8-35-19(16)26)9-36-21-22-13(24-25-21)6-34-7-15(29)30/h1-4,16,19,27H,5-9H2,(H,23,28)(H,29,30)(H,32,33)(H,22,24,25)/t16?,19-/m1/s1
• InChIKey: LSSGVGJXMVLJAV-LRTDYKAYSA-N
• XLogP: 0.18
• TPSA: 195.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70584481) is (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)COCc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4O)[C@H]3SC2)n[nH]1.

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

The InChIKey is LSSGVGJXMVLJAV-LRTDYKAYSA-N. The full InChI is InChI=1S/C21H21N5O8S2/c27-12-4-2-1-3-10(12)5-14(28)23-16-18(31)26-17(20(32)33)11(8-35-19(16)26)9-36-21-22-13(24-25-21)6-34-7-15(29)30/h1-4,16,19,27H,5-9H2,(H,23,28)(H,29,30)(H,32,33)(H,22,24,25)/t16?,19-/m1/s1.

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

(6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.56 g/mol, XLogP of 0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70584481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).