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

C17H18N6O5S5 — CID 22822981

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22822981) has the molecular formula C17H18N6O5S5 and a molecular weight of 546.70 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22822981
• Molecular Formula: C17H18N6O5S5
• Molecular Weight: 546.70 g/mol
• Exact Mass: 545.99
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(SCCO)s4)CS[C@@H]23)cs1
• InChI: InChI=1S/C17H18N6O5S5/c18-15-19-8(6-31-15)3-9(25)20-10-12(26)23-11(14(27)28)7(4-30-13(10)23)5-32-17-22-21-16(33-17)29-2-1-24/h6,10,13,24H,1-5H2,(H2,18,19)(H,20,25)(H,27,28)/t10?,13-/m0/s1
• InChIKey: APINRSWVFIFMNU-HQVZTVAUSA-N
• XLogP: 0.73
• TPSA: 171.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22822981) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(SCCO)s4)CS[C@@H]23)cs1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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 APINRSWVFIFMNU-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H18N6O5S5/c18-15-19-8(6-31-15)3-9(25)20-10-12(26)23-11(14(27)28)7(4-30-13(10)23)5-32-17-22-21-16(33-17)29-2-1-24/h6,10,13,24H,1-5H2,(H2,18,19)(H,20,25)(H,27,28)/t10?,13-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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 546.70 g/mol, XLogP of 0.73, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-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 22822981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).