2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine

C21H18N2O5S2 — CID 122329683

IUPAC2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O5S2/c24-23(25)17-8-6-16(7-9-17)21-22(14-15-29-21)30(26,27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,21H,14-15H2
InChIKeySHCKRAUOJQWALR-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.82
Rot. Bonds6

About 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine

2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine (PubChem CID 122329683) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
PubChem CID122329683
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O5S2/c24-23(25)17-8-6-16(7-9-17)21-22(14-15-29-21)30(26,27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,21H,14-15H2
InChIKeySHCKRAUOJQWALR-UHFFFAOYSA-N
XLogP4.82
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
CID 122329815
(2S)-3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 7014423
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314
2-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122345675
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329866
2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2877097
(2S)-2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2055915
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
(2R)-3-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 983220
3-(4-iodophenyl)sulfonyl-2-phenyl-1,3-thiazolidine
CID 3309477

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine (CID 122329683) is 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine is O=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is SHCKRAUOJQWALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c24-23(25)17-8-6-16(7-9-17)21-22(14-15-29-21)30(26,27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,21H,14-15H2.
What are the key properties of 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine?
2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 442.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 122329683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).