(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54219532) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54219532
Molecular Formula	C21H24N6O4S2
Molecular Weight	488.60 g/mol
Exact Mass	488.13
IUPAC Name	(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(C)n1cnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3N)[C@@H]2SC1
InChI	InChI=1S/C21H24N6O4S2/c1-11(2)26-10-23-25-21(26)33-9-13-8-32-19-16(18(29)27(19)17(13)20(30)31)24-15(28)7-12-5-3-4-6-14(12)22/h3-6,10-11,16,19H,7-9,22H2,1-2H3,(H,24,28)(H,30,31)/t16?,19-/m0/s1
InChIKey	QBOWBQQWNKLUKG-CVMIBEPCSA-N
XLogP	1.51
TPSA	143.44 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54219532) is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)n1cnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3N)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QBOWBQQWNKLUKG-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-11(2)26-10-23-25-21(26)33-9-13-8-32-19-16(18(29)27(19)17(13)20(30)31)24-15(28)7-12-5-3-4-6-14(12)22/h3-6,10-11,16,19H,7-9,22H2,1-2H3,(H,24,28)(H,30,31)/t16?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).