2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

C37H32N6O3S3 — CID 88598768

IUPAC2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H32N6O3S3/c1-24-30(49-23-38-24)19-18-25-20-43-34(45)32(35(43)47-21-25)40-33(44)31(42-46-2)29-22-48-36(39-29)41-37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-20,22-23,32,35H,21H2,1-2H3,(H,39,41)(H,40,44)/t32?,35-/m0/s1
InChIKeyWKIHMCVFXISQCC-JXTSYGIPSA-N
MW704.90 g/mol
LogP6.66
Rot. Bonds11

About 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 88598768) has the molecular formula C37H32N6O3S3 and a molecular weight of 704.90 g/mol. Its IUPAC name is 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
PubChem CID88598768
Molecular FormulaC37H32N6O3S3
Molecular Weight704.90 g/mol
Exact Mass704.17
IUPAC Name2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H32N6O3S3/c1-24-30(49-23-38-24)19-18-25-20-43-34(45)32(35(43)47-21-25)40-33(44)31(42-46-2)29-22-48-36(39-29)41-37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-20,22-23,32,35H,21H2,1-2H3,(H,39,41)(H,40,44)/t32?,35-/m0/s1
InChIKeyWKIHMCVFXISQCC-JXTSYGIPSA-N
XLogP6.66
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(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
(6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88598894
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-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 15166627
(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172943850
(6R,7R)-3-(iodomethyl)-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 57070927
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-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-carboxylate
CID 88711973
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R)-8-oxo-3-[2-(1,3-thiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 173386760
tert-butyl (6R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131712151
benzhydryl (6R)-3-hydroxy-7-[[(2Z)-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-carboxylate
CID 139618558
(6R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712370
tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131721626
(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173393459

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (CID 88598768) is 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?
The InChIKey is WKIHMCVFXISQCC-JXTSYGIPSA-N. The full InChI is InChI=1S/C37H32N6O3S3/c1-24-30(49-23-38-24)19-18-25-20-43-34(45)32(35(43)47-21-25)40-33(44)31(42-46-2)29-22-48-36(39-29)41-37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-20,22-23,32,35H,21H2,1-2H3,(H,39,41)(H,40,44)/t32?,35-/m0/s1.
What are the key properties of 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?
2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 704.90 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 88598768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).