(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N6O6S3 — CID 22794734

About (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794734) has the molecular formula C19H18N6O6S3 and a molecular weight of 522.59 g/mol. Its IUPAC name is (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794734
• Molecular Formula: C19H18N6O6S3
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.04
• IUPAC Name: (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-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(NC(=O)NCc4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C19H18N6O6S3/c1-9-22-23-19(34-9)33-8-11-7-32-16-13(15(26)24(16)14(11)17(27)28)21-18(29)20-6-10-2-4-12(5-3-10)25(30)31/h2-5,13,16H,6-8H2,1H3,(H,27,28)(H2,20,21,29)/t13?,16-/m0/s1
• InChIKey: ZSQIAGUIVIUISA-VYIIXAMBSA-N
• XLogP: 1.97
• TPSA: 167.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794734) is (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-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(NC(=O)NCc4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZSQIAGUIVIUISA-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H18N6O6S3/c1-9-22-23-19(34-9)33-8-11-7-32-16-13(15(26)24(16)14(11)17(27)28)21-18(29)20-6-10-2-4-12(5-3-10)25(30)31/h2-5,13,16H,6-8H2,1H3,(H,27,28)(H2,20,21,29)/t13?,16-/m0/s1.

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

(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[(4-nitrophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).