(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine

C21H17ClN2O4S2 — CID 1118526

IUPAC(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine
SMILESO=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)ccc1Cl
InChIInChI=1S/C21H17ClN2O4S2/c22-17-8-5-15(12-18(17)24(25)26)21-23(10-11-29-21)30(27,28)19-9-6-14-3-1-2-13-4-7-16(19)20(13)14/h1-3,5-6,8-9,12,21H,4,7,10-11H2/t21-/m0/s1
InChIKeyKBTLVKZUCZYPAQ-NRFANRHFSA-N
MW460.96 g/mol
LogP4.94
Rot. Bonds4

About (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine

(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine (PubChem CID 1118526) has the molecular formula C21H17ClN2O4S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine
PubChem CID1118526
Molecular FormulaC21H17ClN2O4S2
Molecular Weight460.96 g/mol
Exact Mass460.03
IUPAC Name(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine
SMILESO=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)ccc1Cl
InChIInChI=1S/C21H17ClN2O4S2/c22-17-8-5-15(12-18(17)24(25)26)21-23(10-11-29-21)30(27,28)19-9-6-14-3-1-2-13-4-7-16(19)20(13)14/h1-3,5-6,8-9,12,21H,4,7,10-11H2/t21-/m0/s1
InChIKeyKBTLVKZUCZYPAQ-NRFANRHFSA-N
XLogP4.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.94
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)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 45076731
2-(4-chlorophenyl)-3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-1,3-thiazolidine
CID 45076728
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764
2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine
CID 45076759
(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1118464
(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 7409650
2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 45076749
3-(3,4-dichlorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-thiazolidine
CID 3640975
(2S)-2-(3-chlorophenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 41316900
(2R)-2-(3-chlorophenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 41316899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine?
The IUPAC name of (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine (CID 1118526) is (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine is O=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)ccc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine?
The InChIKey is KBTLVKZUCZYPAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClN2O4S2/c22-17-8-5-15(12-18(17)24(25)26)21-23(10-11-29-21)30(27,28)19-9-6-14-3-1-2-13-4-7-16(19)20(13)14/h1-3,5-6,8-9,12,21H,4,7,10-11H2/t21-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine?
(2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine has a molecular weight of 460.96 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-nitrophenyl)-3-(1,2-dihydroacenaphthylen-3-ylsulfonyl)-1,3-thiazolidine is sourced from PubChem (CID 1118526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).