(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C41H35N7O5S3 — CID 173322456

About (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173322456) has the molecular formula C41H35N7O5S3 and a molecular weight of 801.98 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173322456
• Molecular Formula: C41H35N7O5S3
• Molecular Weight: 801.98 g/mol
• Exact Mass: 801.19
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=Cc3sc4cncn4c3C)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C41H35N7O5S3/c1-3-53-46-33(30-23-55-40(43-30)45-41(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)36(49)44-34-37(50)48-35(39(51)52)26(22-54-38(34)48)19-20-31-25(2)47-24-42-21-32(47)56-31/h4-21,23-24,34,38H,3,22H2,1-2H3,(H,43,45)(H,44,49)(H,51,52)/b20-19?,46-33-/t34-,38-/m1/s1
• InChIKey: XIASAGXJEWOKOM-HFVQDPCVSA-N
• XLogP: 6.76
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173322456) is (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=Cc3sc4cncn4c3C)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XIASAGXJEWOKOM-HFVQDPCVSA-N. The full InChI is InChI=1S/C41H35N7O5S3/c1-3-53-46-33(30-23-55-40(43-30)45-41(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)36(49)44-34-37(50)48-35(39(51)52)26(22-54-38(34)48)19-20-31-25(2)47-24-42-21-32(47)56-31/h4-21,23-24,34,38H,3,22H2,1-2H3,(H,43,45)(H,44,49)(H,51,52)/b20-19?,46-33-/t34-,38-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 801.98 g/mol, XLogP of 6.76, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[2-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173322456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).