(6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide

C40H36FIN6O5S3 — CID 88651928

About (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide

(6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide (PubChem CID 88651928) has the molecular formula C40H36FIN6O5S3 and a molecular weight of 922.87 g/mol. Its IUPAC name is (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide
• PubChem CID: 88651928
• Molecular Formula: C40H36FIN6O5S3
• Molecular Weight: 922.87 g/mol
• Exact Mass: 922.09
• IUPAC Name: (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](CCF)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[I-]
• InChI: InChI=1S/C40H35FN6O5S3.HI/c1-52-45-32(31-25-55-39(42-31)44-40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29)35(48)43-33-36(49)47-34(38(50)51)26(24-54-37(33)47)23-53-30-17-20-46(21-18-30)22-19-41;/h2-18,20-21,25,33,37H,19,22-24H2,1H3,(H2-,42,43,44,48,50,51);1H/b45-32-;/t33-,37-;/m1./s1
• InChIKey: KEYDXNSHBLPUCE-LBJDDKGYSA-N
• XLogP: 2.69
• TPSA: 137.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	922.87
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide (CID 88651928) is (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide.

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

The canonical SMILES for (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](CCF)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[I-].

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

The InChIKey is KEYDXNSHBLPUCE-LBJDDKGYSA-N. The full InChI is InChI=1S/C40H35FN6O5S3.HI/c1-52-45-32(31-25-55-39(42-31)44-40(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29)35(48)43-33-36(49)47-34(38(50)51)26(24-54-37(33)47)23-53-30-17-20-46(21-18-30)22-19-41;/h2-18,20-21,25,33,37H,19,22-24H2,1H3,(H2-,42,43,44,48,50,51);1H/b45-32-;/t33-,37-;/m1./s1.

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

(6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide has a molecular weight of 922.87 g/mol, XLogP of 2.69, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid iodide is sourced from PubChem (CID 88651928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).