benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C44H34ClN5O5S3 — CID 54185418

IUPACbenzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESNc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)C(=S)CS[C@@H]23)c(Cl)s1
InChIInChI=1S/C44H34ClN5O5S3/c45-38-33(48-43(46)58-38)34(49-55-44(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31)39(51)47-35-40(52)50-36(32(56)26-57-41(35)50)42(53)54-37(27-16-6-1-7-17-27)28-18-8-2-9-19-28/h1-25,35-37,41H,26H2,(H2,46,48)(H,47,51)/t35-,36?,41+/m1/s1
InChIKeyPETIMKQXAGXBAQ-NRNCJXQQSA-N
MW844.44 g/mol
LogP7.56
Rot. Bonds12

About benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54185418) has the molecular formula C44H34ClN5O5S3 and a molecular weight of 844.44 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID54185418
Molecular FormulaC44H34ClN5O5S3
Molecular Weight844.44 g/mol
Exact Mass843.14
IUPAC Namebenzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESNc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)C(=S)CS[C@@H]23)c(Cl)s1
InChIInChI=1S/C44H34ClN5O5S3/c45-38-33(48-43(46)58-38)34(49-55-44(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31)39(51)47-35-40(52)50-36(32(56)26-57-41(35)50)42(53)54-37(27-16-6-1-7-17-27)28-18-8-2-9-19-28/h1-25,35-37,41H,26H2,(H2,46,48)(H,47,51)/t35-,36?,41+/m1/s1
InChIKeyPETIMKQXAGXBAQ-NRNCJXQQSA-N
XLogP7.56
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.44
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 57136407
benzhydryl 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 21054356
benzhydryl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172945288
benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56949562
(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173402055
(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
CID 173098174
benzhydryl (6R)-3-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173278537
(6R,7R)-7-[[(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87873561
benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86761857
benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90729753
benzhydryl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4-hydroxybut-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10579878
benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88843256

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54185418) is benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)C(=S)CS[C@@H]23)c(Cl)s1.
What is the InChIKey of benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is PETIMKQXAGXBAQ-NRNCJXQQSA-N. The full InChI is InChI=1S/C44H34ClN5O5S3/c45-38-33(48-43(46)58-38)34(49-55-44(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31)39(51)47-35-40(52)50-36(32(56)26-57-41(35)50)42(53)54-37(27-16-6-1-7-17-27)28-18-8-2-9-19-28/h1-25,35-37,41H,26H2,(H2,46,48)(H,47,51)/t35-,36?,41+/m1/s1.
What are the key properties of benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 844.44 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54185418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).