(6R,7R)-7-[[2-(cyanomethylsulfonyl)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

C15H15N5O6S4 — CID 90672855

About (6R,7R)-7-[[2-(cyanomethylsulfonyl)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

(6R,7R)-7-[[2-(cyanomethylsulfonyl)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 90672855) has the molecular formula C15H15N5O6S4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(cyanomethylsulfonyl)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: (6R,7R)-7-[[2-(cyanomethylsulfonyl)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: 90672855
• Molecular Formula: C15H15N5O6S4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 488.99
• IUPAC Name: (6R,7R)-7-[[2-(cyanomethylsulfonyl)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@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]3SC2)s1
• InChI: InChI=1S/C15H15N5O6S4/c1-7-18-19-15(29-7)28-5-8-4-27-13-10(12(22)20(13)11(8)14(23)24)17-9(21)6-30(25,26)3-2-16/h10,13H,3-6H2,1H3,(H,17,21)(H,23,24)/t10-,13-/m1/s1
• InChIKey: HSUTURCETNCYGG-ZWNOBZJWSA-N
• XLogP: -0.38
• TPSA: 170.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 90672855) is (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 (6R,7R)-7-[[2-(cyanomethylsulfonyl)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@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]3SC2)s1.

What is the InChIKey of (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 HSUTURCETNCYGG-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H15N5O6S4/c1-7-18-19-15(29-7)28-5-8-4-27-13-10(12(22)20(13)11(8)14(23)24)17-9(21)6-30(25,26)3-2-16/h10,13H,3-6H2,1H3,(H,17,21)(H,23,24)/t10-,13-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(cyanomethylsulfonyl)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?

(6R,7R)-7-[[2-(cyanomethylsulfonyl)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 489.58 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(cyanomethylsulfonyl)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 90672855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).