benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C28H24N2O3S3 — CID 10816112

IUPACbenzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C28H24N2O3S3/c1-18(2)25(27(32)33-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20)30-23(31)17-24(30)35-36-28-29-21-15-9-10-16-22(21)34-28/h3-16,24-26H,1,17H2,2H3/t24-,25-/m1/s1
InChIKeyLWPMPBXPAISDHI-JWQCQUIFSA-N
MW532.71 g/mol
LogP6.87
Rot. Bonds9

About benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 10816112) has the molecular formula C28H24N2O3S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID10816112
Molecular FormulaC28H24N2O3S3
Molecular Weight532.71 g/mol
Exact Mass532.09
IUPAC Namebenzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C28H24N2O3S3/c1-18(2)25(27(32)33-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20)30-23(31)17-24(30)35-36-28-29-21-15-9-10-16-22(21)34-28/h3-16,24-26H,1,17H2,2H3/t24-,25-/m1/s1
InChIKeyLWPMPBXPAISDHI-JWQCQUIFSA-N
XLogP6.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57183167
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 87986488
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 57193146
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
[2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate
CID 173444192
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 23345930
benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
CID 12911988
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
CID 118001359

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 10816112) is benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C[C@H]1SSc1nc2ccccc2s1.
What is the InChIKey of benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is LWPMPBXPAISDHI-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H24N2O3S3/c1-18(2)25(27(32)33-26(19-11-5-3-6-12-19)20-13-7-4-8-14-20)30-23(31)17-24(30)35-36-28-29-21-15-9-10-16-22(21)34-28/h3-16,24-26H,1,17H2,2H3/t24-,25-/m1/s1.
What are the key properties of benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 532.71 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 10816112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).