benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H28N6O6S2 — CID 54564045

IUPACbenzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCc3ccccn3)c3csc(NC=O)n3)[C@@H]2SC1
InChIInChI=1S/C34H28N6O6S2/c1-2-21-18-47-32-27(38-30(42)26(25-19-48-34(37-25)36-20-41)39-45-17-24-15-9-10-16-35-24)31(43)40(32)28(21)33(44)46-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-16,19-20,27,29,32H,1,17-18H2,(H,38,42)(H,36,37,41)/t27?,32-/m0/s1
InChIKeyZSOYGYQEWJONIR-YCUNKVRLSA-N
MW680.77 g/mol
LogP4.20
Rot. Bonds13

About benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54564045) has the molecular formula C34H28N6O6S2 and a molecular weight of 680.77 g/mol. Its IUPAC name is benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54564045
Molecular FormulaC34H28N6O6S2
Molecular Weight680.77 g/mol
Exact Mass680.15
IUPAC Namebenzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCc3ccccn3)c3csc(NC=O)n3)[C@@H]2SC1
InChIInChI=1S/C34H28N6O6S2/c1-2-21-18-47-32-27(38-30(42)26(25-19-48-34(37-25)36-20-41)39-45-17-24-15-9-10-16-35-24)31(43)40(32)28(21)33(44)46-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-16,19-20,27,29,32H,1,17-18H2,(H,38,42)(H,36,37,41)/t27?,32-/m0/s1
InChIKeyZSOYGYQEWJONIR-YCUNKVRLSA-N
XLogP4.20
TPSA152.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54564045) is benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCc3ccccn3)c3csc(NC=O)n3)[C@@H]2SC1.
What is the InChIKey of benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZSOYGYQEWJONIR-YCUNKVRLSA-N. The full InChI is InChI=1S/C34H28N6O6S2/c1-2-21-18-47-32-27(38-30(42)26(25-19-48-34(37-25)36-20-41)39-45-17-24-15-9-10-16-35-24)31(43)40(32)28(21)33(44)46-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-16,19-20,27,29,32H,1,17-18H2,(H,38,42)(H,36,37,41)/t27?,32-/m0/s1.
What are the key properties of benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 680.77 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54564045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).