benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C25H24N4O3S2 — CID 67939127

IUPACbenzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1nnsc1C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C25H24N4O3S2/c1-16-19(34-28-27-16)12-13-25(14-29-22(30)20(26)23(29)33-15-25)24(31)32-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,20-21,23H,14-15,26H2,1H3/t20?,23-,25?/m1/s1
InChIKeyLTWJIZSYZNVPSQ-JKJRPBHFSA-N
MW492.63 g/mol
LogP3.42
Rot. Bonds6

About benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67939127) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67939127
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Namebenzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1nnsc1C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C25H24N4O3S2/c1-16-19(34-28-27-16)12-13-25(14-29-22(30)20(26)23(29)33-15-25)24(31)32-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,20-21,23H,14-15,26H2,1H3/t20?,23-,25?/m1/s1
InChIKeyLTWJIZSYZNVPSQ-JKJRPBHFSA-N
XLogP3.42
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70396610
benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67948087
benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70350920
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139766066
benzhydryl (6S)-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54136377
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617230
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173415050

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67939127) is benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Cc1nnsc1C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is LTWJIZSYZNVPSQ-JKJRPBHFSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16-19(34-28-27-16)12-13-25(14-29-22(30)20(26)23(29)33-15-25)24(31)32-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,20-21,23H,14-15,26H2,1H3/t20?,23-,25?/m1/s1.
What are the key properties of benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 492.63 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67939127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).