(6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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

C38H37N5O6S4 — CID 54118775

About (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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

(6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 54118775) has the molecular formula C38H37N5O6S4 and a molecular weight of 788.01 g/mol. Its IUPAC name is (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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: (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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: 54118775
• Molecular Formula: C38H37N5O6S4
• Molecular Weight: 788.01 g/mol
• Exact Mass: 787.16
• IUPAC Name: (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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: COC(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C3SCCS3)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C38H37N5O6S4/c1-37(2,48-3)49-42-28(31(44)40-29-32(45)43-30(34(46)47)26(21-52-33(29)43)35-50-19-20-51-35)27-22-53-36(39-27)41-38(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,29,33,35H,19-21H2,1-3H3,(H,39,41)(H,40,44)(H,46,47)/t29?,33-/m0/s1
• InChIKey: NMEBVXXKGBUXOD-CJEZNJPTSA-N
• XLogP: 6.20
• TPSA: 142.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.01
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 54118775) is (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 COC(C)(C)ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C3SCCS3)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 NMEBVXXKGBUXOD-CJEZNJPTSA-N. The full InChI is InChI=1S/C38H37N5O6S4/c1-37(2,48-3)49-42-28(31(44)40-29-32(45)43-30(34(46)47)26(21-52-33(29)43)35-50-19-20-51-35)27-22-53-36(39-27)41-38(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,29,33,35H,19-21H2,1-3H3,(H,39,41)(H,40,44)(H,46,47)/t29?,33-/m0/s1.

What are the key properties of (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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?

(6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 788.01 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(1,3-dithiolan-2-yl)-7-[[2-(2-methoxypropan-2-yloxyimino)-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 54118775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).