(6R)-3-[2-(4-chloro-1,3-thiazol-5-yl)ethenyl]-7-[[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

C37H29ClN6O5S3 — CID 154415647

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]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154415647) has the molecular formula C37H29ClN6O5S3 and a molecular weight of 769.33 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]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154415647
• Molecular Formula: C37H29ClN6O5S3
• Molecular Weight: 769.33 g/mol
• Exact Mass: 768.11
• 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]-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)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C37H29ClN6O5S3/c1-49-43-28(32(45)41-29-33(46)44-30(35(47)48)22(19-50-34(29)44)17-18-27-31(38)39-21-52-27)26-20-51-36(40-26)42-37(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,20-21,29,34H,19H2,1H3,(H,40,42)(H,41,45)(H,47,48)/t29?,34-/m1/s1
• InChIKey: SUPWRDIXNSGWKS-VWERDZHISA-N
• XLogP: 6.46
• TPSA: 146.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.33
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154415647) 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]-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]-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]-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)CS[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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SUPWRDIXNSGWKS-VWERDZHISA-N. The full InChI is InChI=1S/C37H29ClN6O5S3/c1-49-43-28(32(45)41-29-33(46)44-30(35(47)48)22(19-50-34(29)44)17-18-27-31(38)39-21-52-27)26-20-51-36(40-26)42-37(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,20-21,29,34H,19H2,1H3,(H,40,42)(H,41,45)(H,47,48)/t29?,34-/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]-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 769.33 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154415647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).