(6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N8O5S3 — CID 131712195

About (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712195) has the molecular formula C18H18N8O5S3 and a molecular weight of 522.59 g/mol. Its IUPAC name is (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712195
• Molecular Formula: C18H18N8O5S3
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.06
• IUPAC Name: (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3cscn3)[C@H]2SC1
• InChI: InChI=1S/C18H18N8O5S3/c1-3-4-25-18(21-23-24-25)34-6-9-5-33-16-12(15(28)26(16)13(9)17(29)30)20-14(27)11(22-31-2)10-7-32-8-19-10/h3,7-8,12,16H,1,4-6H2,2H3,(H,20,27)(H,29,30)/t12?,16-/m1/s1
• InChIKey: IJIKRTBRHCXJLS-PVQCJRHBSA-N
• XLogP: 0.20
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712195) is (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3cscn3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IJIKRTBRHCXJLS-PVQCJRHBSA-N. The full InChI is InChI=1S/C18H18N8O5S3/c1-3-4-25-18(21-23-24-25)34-6-9-5-33-16-12(15(28)26(16)13(9)17(29)30)20-14(27)11(22-31-2)10-7-32-8-19-10/h3,7-8,12,16H,1,4-6H2,2H3,(H,20,27)(H,29,30)/t12?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 0.20, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).