(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C35H32IN5O5S2 — CID 173420531

About (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420531) has the molecular formula C35H32IN5O5S2 and a molecular weight of 793.71 g/mol. Its IUPAC name is (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420531
• Molecular Formula: C35H32IN5O5S2
• Molecular Weight: 793.71 g/mol
• Exact Mass: 793.09
• IUPAC Name: (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2CC(CI)(C(=O)O)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C35H32IN5O5S2/c1-2-18-46-40-27(29(42)38-28-30(43)41-21-34(20-36,32(44)45)22-48-31(28)41)26-19-47-33(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h2-17,19,28,31H,1,18,20-22H2,(H,37,39)(H,38,42)(H,44,45)/t28?,31-,34?/m1/s1
• InChIKey: SOTHIHLWNPZOGH-IEPGKUISSA-N
• XLogP: 5.36
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420531) is (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2CC(CI)(C(=O)O)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SOTHIHLWNPZOGH-IEPGKUISSA-N. The full InChI is InChI=1S/C35H32IN5O5S2/c1-2-18-46-40-27(29(42)38-28-30(43)41-21-34(20-36,32(44)45)22-48-31(28)41)26-19-47-33(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h2-17,19,28,31H,1,18,20-22H2,(H,37,39)(H,38,42)(H,44,45)/t28?,31-,34?/m1/s1.

What are the key properties of (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 793.71 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).