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

C17H20N10O5S3 — CID 54121646

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54121646) has the molecular formula C17H20N10O5S3 and a molecular weight of 540.61 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54121646
• Molecular Formula: C17H20N10O5S3
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.08
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3nsc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C17H20N10O5S3/c1-3-4-26-17(21-24-25-26)34-6-7-5-33-14-9(13(29)27(14)10(7)15(30)31)19-12(28)8(22-32-2)11-20-16(18)35-23-11/h9,14H,3-6H2,1-2H3,(H,19,28)(H,30,31)(H2,18,20,23)/t9?,14-/m0/s1
• InChIKey: NOCZLWFYROSPIY-RJSPSEDBSA-N
• XLogP: -0.60
• TPSA: 203.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54121646) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3nsc(N)n3)[C@@H]2SC1.

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

The InChIKey is NOCZLWFYROSPIY-RJSPSEDBSA-N. The full InChI is InChI=1S/C17H20N10O5S3/c1-3-4-26-17(21-24-25-26)34-6-7-5-33-14-9(13(29)27(14)10(7)15(30)31)19-12(28)8(22-32-2)11-20-16(18)35-23-11/h9,14H,3-6H2,1-2H3,(H,19,28)(H,30,31)(H2,18,20,23)/t9?,14-/m0/s1.

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.61 g/mol, XLogP of -0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).