(6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H19N5O4S3 — CID 54315617

About (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54315617) has the molecular formula C22H19N5O4S3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54315617
• Molecular Formula: C22H19N5O4S3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.06
• IUPAC Name: (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(c3nnc(NCc4ccccc4)s3)CS[C@@H]12
• InChI: InChI=1S/C22H19N5O4S3/c28-15(9-13-7-4-8-32-13)24-16-19(29)27-17(21(30)31)14(11-33-20(16)27)18-25-26-22(34-18)23-10-12-5-2-1-3-6-12/h1-8,16,20H,9-11H2,(H,23,26)(H,24,28)(H,30,31)/t16?,20-/m0/s1
• InChIKey: SNYDYKNNZWMAIS-FZCLLLDFSA-N
• XLogP: 2.65
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54315617) is (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(c3nnc(NCc4ccccc4)s3)CS[C@@H]12.

What is the InChIKey of (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SNYDYKNNZWMAIS-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H19N5O4S3/c28-15(9-13-7-4-8-32-13)24-16-19(29)27-17(21(30)31)14(11-33-20(16)27)18-25-26-22(34-18)23-10-12-5-2-1-3-6-12/h1-8,16,20H,9-11H2,(H,23,26)(H,24,28)(H,30,31)/t16?,20-/m0/s1.

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

(6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.63 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54315617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).