(6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H20N4O5S4 — CID 70575492

About (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70575492) has the molecular formula C19H20N4O5S4 and a molecular weight of 512.66 g/mol. Its IUPAC name is (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70575492
• Molecular Formula: C19H20N4O5S4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.03
• IUPAC Name: (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cc1nnc(S(=O)CC(=O)NC2C(=O)N3CC(CSc4ccccc4)(C(=O)O)CS[C@H]23)s1
• InChI: InChI=1S/C19H20N4O5S4/c1-11-21-22-18(31-11)32(28)7-13(24)20-14-15(25)23-8-19(17(26)27,10-30-16(14)23)9-29-12-5-3-2-4-6-12/h2-6,14,16H,7-10H2,1H3,(H,20,24)(H,26,27)/t14?,16-,19?,32?/m1/s1
• InChIKey: KJWYWGJGVSYSSU-NBBJNXSRSA-N
• XLogP: 1.22
• TPSA: 129.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70575492) is (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cc1nnc(S(=O)CC(=O)NC2C(=O)N3CC(CSc4ccccc4)(C(=O)O)CS[C@H]23)s1.

What is the InChIKey of (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is KJWYWGJGVSYSSU-NBBJNXSRSA-N. The full InChI is InChI=1S/C19H20N4O5S4/c1-11-21-22-18(31-11)32(28)7-13(24)20-14-15(25)23-8-19(17(26)27,10-30-16(14)23)9-29-12-5-3-2-4-6-12/h2-6,14,16H,7-10H2,1H3,(H,20,24)(H,26,27)/t14?,16-,19?,32?/m1/s1.

What are the key properties of (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 512.66 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70575492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).