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

C16H15N3O7S2 — CID 45076749

IUPAC2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S2/c1-26-15-6-5-11(9-14(15)19(22)23)16-17(7-8-27-16)28(24,25)13-4-2-3-12(10-13)18(20)21/h2-6,9-10,16H,7-8H2,1H3
InChIKeyOZQURVRORNKJFY-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.95
Rot. Bonds6

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

2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 45076749) has the molecular formula C16H15N3O7S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID45076749
Molecular FormulaC16H15N3O7S2
Molecular Weight425.44 g/mol
Exact Mass425.04
IUPAC Name2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S2/c1-26-15-6-5-11(9-14(15)19(22)23)16-17(7-8-27-16)28(24,25)13-4-2-3-12(10-13)18(20)21/h2-6,9-10,16H,7-8H2,1H3
InChIKeyOZQURVRORNKJFY-UHFFFAOYSA-N
XLogP2.95
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 45076731
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764
3-(4-fluorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 4108920
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247727
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1247730
(2R)-3-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 7014424
(2S)-2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2055915
2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2877097
2-(2-chlorophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 46498253
(2S)-2-(3,4-dimethoxyphenyl)-3-naphthalen-2-ylsulfonyl-1,3-thiazolidine
CID 1111413

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine (CID 45076749) is 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine is COc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is OZQURVRORNKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S2/c1-26-15-6-5-11(9-14(15)19(22)23)16-17(7-8-27-16)28(24,25)13-4-2-3-12(10-13)18(20)21/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 425.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 45076749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).