(6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C₄₅H₃₇ClN₆O₆S₃ — CID 154478594

About (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154478594) has the molecular formula C₄₅H₃₇ClN₆O₆S₃ and a molecular weight of 889.48 g/mol. Its IUPAC name is (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154478594
• Molecular Formula: C₄₅H₃₇ClN₆O₆S₃
• Molecular Weight: 889.48 g/mol
• Exact Mass: 888.16
• IUPAC Name: (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3Cl)C(Cc3ccc(OC)cc3)S[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C45H37ClN6O6S3/c1-57-31-20-18-27(19-21-31)24-35-32(22-23-34-39(46)47-26-60-34)38(43(55)56)52-41(54)37(42(52)61-35)49-40(53)36(51-58-2)33-25-59-44(48-33)50-45(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,25-26,35,37,42H,24H2,1-2H3,(H,48,50)(H,49,53)(H,55,56)/t35?,37?,42-/m1/s1
• InChIKey: XLQCSFXFESDOTC-MGCWJMAMSA-N
• XLogP: 8.08
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.48
LogP ≤ 5	8.08
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)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154478594) is (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3Cl)C(Cc3ccc(OC)cc3)S[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is XLQCSFXFESDOTC-MGCWJMAMSA-N. The full InChI is InChI=1S/C45H37ClN6O6S3/c1-57-31-20-18-27(19-21-31)24-35-32(22-23-34-39(46)47-26-60-34)38(43(55)56)52-41(54)37(42(52)61-35)49-40(53)36(51-58-2)33-25-59-44(48-33)50-45(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,25-26,35,37,42H,24H2,1-2H3,(H,48,50)(H,49,53)(H,55,56)/t35?,37?,42-/m1/s1.

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

(6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 889.48 g/mol, XLogP of 8.08, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-[(4-methoxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154478594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154478594 — identifiers, structure, computed properties (public domain)

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