3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine

C22H20N2O5S2 — CID 45076731

IUPAC3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O5S2/c1-29-19-9-7-16(13-18(19)24(25)26)22-23(11-12-30-22)31(27,28)20-10-8-15-6-5-14-3-2-4-17(20)21(14)15/h2-4,7-10,13,22H,5-6,11-12H2,1H3
InChIKeyWOBWUNMZMORQEI-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.29
Rot. Bonds5

About 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine

3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine (PubChem CID 45076731) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
PubChem CID45076731
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O5S2/c1-29-19-9-7-16(13-18(19)24(25)26)22-23(11-12-30-22)31(27,28)20-10-8-15-6-5-14-3-2-4-17(20)21(14)15/h2-4,7-10,13,22H,5-6,11-12H2,1H3
InChIKeyWOBWUNMZMORQEI-UHFFFAOYSA-N
XLogP4.29
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.29
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

3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(2-methoxyphenyl)-1,3-thiazolidine
CID 45076736
(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 45076749
2-(4-chlorophenyl)-3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-1,3-thiazolidine
CID 45076728
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine
CID 1118526
(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1118464
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
(2S)-2-(3,4-dimethoxyphenyl)-3-naphthalen-2-ylsulfonyl-1,3-thiazolidine
CID 1111413
2-(2-methoxyphenyl)-3-naphthalen-1-ylsulfonyl-1,3-thiazolidine
CID 3930922
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247727

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine (CID 45076731) is 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine is COc1ccc(C2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-].
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The InChIKey is WOBWUNMZMORQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-29-19-9-7-16(13-18(19)24(25)26)22-23(11-12-30-22)31(27,28)20-10-8-15-6-5-14-3-2-4-17(20)21(14)15/h2-4,7-10,13,22H,5-6,11-12H2,1H3.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine has a molecular weight of 456.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine is sourced from PubChem (CID 45076731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).