benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H23N3O3S — CID 86711167

IUPACbenzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(Cn2ccnc2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-24(15-26-13-12-25-16-26)22(27-19(28)14-20(27)31-24)23(29)30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,20-22H,14-15H2,1H3/t20-,22+,24+/m1/s1
InChIKeyVHMVWUJKQNADTP-SFLYRZDNSA-N
MW433.53 g/mol
LogP3.65
Rot. Bonds6

About benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 86711167) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID86711167
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Namebenzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(Cn2ccnc2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-24(15-26-13-12-25-16-26)22(27-19(28)14-20(27)31-24)23(29)30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,20-22H,14-15H2,1H3/t20-,22+,24+/m1/s1
InChIKeyVHMVWUJKQNADTP-SFLYRZDNSA-N
XLogP3.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70498810
benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57245417
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
CID 175826025
CID 175826025
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 86711167) is benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(Cn2ccnc2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VHMVWUJKQNADTP-SFLYRZDNSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(15-26-13-12-25-16-26)22(27-19(28)14-20(27)31-24)23(29)30-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,20-22H,14-15H2,1H3/t20-,22+,24+/m1/s1.
What are the key properties of benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 86711167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).