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

C15H14N6O4S3 — CID 88776370

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88776370) has the molecular formula C15H14N6O4S3 and a molecular weight of 438.52 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88776370
• Molecular Formula: C15H14N6O4S3
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.02
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4csc(N)n4)[C@H]3SC2)s1
• InChI: InChI=1S/C15H14N6O4S3/c1-5-19-20-11(28-5)7-4-26-13-9(12(23)21(13)10(7)14(24)25)18-8(22)2-6-3-27-15(16)17-6/h3,9,13H,2,4H2,1H3,(H2,16,17)(H,18,22)(H,24,25)/t9?,13-/m1/s1
• InChIKey: VGVWHVCCWIOTQI-WCRCJTMVSA-N
• XLogP: 0.32
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88776370) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4csc(N)n4)[C@H]3SC2)s1.

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

The InChIKey is VGVWHVCCWIOTQI-WCRCJTMVSA-N. The full InChI is InChI=1S/C15H14N6O4S3/c1-5-19-20-11(28-5)7-4-26-13-9(12(23)21(13)10(7)14(24)25)18-8(22)2-6-3-27-15(16)17-6/h3,9,13H,2,4H2,1H3,(H2,16,17)(H,18,22)(H,24,25)/t9?,13-/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88776370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).