(6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O4S3 — CID 88815496

About (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88815496) has the molecular formula C19H20N8O4S3 and a molecular weight of 520.62 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88815496
• Molecular Formula: C19H20N8O4S3
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.08
• IUPAC Name: (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=S)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@H]23)cc1
• InChI: InChI=1S/C19H20N8O4S3/c20-12(8-1-3-10(4-2-8)23-19(21)32)15(28)24-13-16(29)27-14(18(30)31)9(7-34-17(13)27)6-33-11-5-22-26-25-11/h1-5,12-13,17H,6-7,20H2,(H,24,28)(H,30,31)(H3,21,23,32)(H,22,25,26)/t12?,13?,17-/m1/s1
• InChIKey: SADXFLXFWWGOGR-QWQCLYJRSA-N
• XLogP: -0.01
• TPSA: 192.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88815496) is (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=S)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cn[nH]n4)CS[C@H]23)cc1.

What is the InChIKey of (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SADXFLXFWWGOGR-QWQCLYJRSA-N. The full InChI is InChI=1S/C19H20N8O4S3/c20-12(8-1-3-10(4-2-8)23-19(21)32)15(28)24-13-16(29)27-14(18(30)31)9(7-34-17(13)27)6-33-11-5-22-26-25-11/h1-5,12-13,17H,6-7,20H2,(H,24,28)(H,30,31)(H3,21,23,32)(H,22,25,26)/t12?,13?,17-/m1/s1.

What are the key properties of (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 520.62 g/mol, XLogP of -0.01, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-amino-2-[4-(carbamothioylamino)phenyl]acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88815496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).