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

C17H18N2O6S2 — CID 3123277

IUPAC2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H18N2O6S2/c1-24-15-7-6-12(10-16(15)25-2)17-18(8-9-26-17)27(22,23)14-5-3-4-13(11-14)19(20)21/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeySAINDXDOCGTTEJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.05
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 3123277) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID3123277
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H18N2O6S2/c1-24-15-7-6-12(10-16(15)25-2)17-18(8-9-26-17)27(22,23)14-5-3-4-13(11-14)19(20)21/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeySAINDXDOCGTTEJ-UHFFFAOYSA-N
XLogP3.05
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine (CID 3123277) is 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine is COc1ccc(C2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is SAINDXDOCGTTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-24-15-7-6-12(10-16(15)25-2)17-18(8-9-26-17)27(22,23)14-5-3-4-13(11-14)19(20)21/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine?
2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 410.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 3123277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).