(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine

C21H18N2O4S2 — CID 1118464

IUPAC(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C21H18N2O4S2/c24-23(25)16-7-9-17(10-8-16)29(26,27)22-12-13-28-21(22)19-11-6-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,21H,4-5,12-13H2/t21-/m0/s1
InChIKeySRHINPIQIJIASR-NRFANRHFSA-N
MW426.52 g/mol
LogP4.28
Rot. Bonds4

About (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine

(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 1118464) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID1118464
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C21H18N2O4S2/c24-23(25)16-7-9-17(10-8-16)29(26,27)22-12-13-28-21(22)19-11-6-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,21H,4-5,12-13H2/t21-/m0/s1
InChIKeySRHINPIQIJIASR-NRFANRHFSA-N
XLogP4.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1038354
2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 2876838
[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 2225955
(2S)-2-(5,6-dihydro-4H-phenalen-1-yl)-3-methylsulfonyl-1,3-thiazolidine
CID 949906
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
CID 122329815
2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329683
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 45076731
(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-(2-chlorophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 46498253
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(2-methoxyphenyl)-1,3-thiazolidine
CID 45076736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine (CID 1118464) is (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1.
What is the InChIKey of (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is SRHINPIQIJIASR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-23(25)16-7-9-17(10-8-16)29(26,27)22-12-13-28-21(22)19-11-6-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,21H,4-5,12-13H2/t21-/m0/s1.
What are the key properties of (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 426.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 1118464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).