4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate

C25H22N2O6S — CID 92524414

IUPAC4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CSCN1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O6S/c28-24(33-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)22-16-34-17-26(22)25(29)32-15-20-13-7-8-14-21(20)27(30)31/h1-14,22-23H,15-17H2/t22-/m0/s1
InChIKeySWCOOTSCHYEYKI-QFIPXVFZSA-N
MW478.53 g/mol
LogP4.94
Rot. Bonds7

About 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate

4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 92524414) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID92524414
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CSCN1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O6S/c28-24(33-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)22-16-34-17-26(22)25(29)32-15-20-13-7-8-14-21(20)27(30)31/h1-14,22-23H,15-17H2/t22-/m0/s1
InChIKeySWCOOTSCHYEYKI-QFIPXVFZSA-N
XLogP4.94
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62021637
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 88607389
benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10785373
(2-nitrophenyl)methyl carbamate
CID 21490181
(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88605658
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58143158
benzyl 4-(2-methoxycarbonylpyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556723
benzyl (4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556727

Frequently Asked Questions

What is the IUPAC name of 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate (CID 92524414) is 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CSCN1C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is SWCOOTSCHYEYKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-24(33-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)22-16-34-17-26(22)25(29)32-15-20-13-7-8-14-21(20)27(30)31/h1-14,22-23H,15-17H2/t22-/m0/s1.
What are the key properties of 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate?
4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 478.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 92524414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).