2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine

C16H14ClN3O6S2 — CID 45076759

IUPAC2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCSC2c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O6S2/c1-10-14(19(21)22)8-13(9-15(10)20(23)24)28(25,26)18-5-6-27-16(18)11-3-2-4-12(17)7-11/h2-4,7-9,16H,5-6H2,1H3
InChIKeyZSMNHWJTKRNTNP-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.90
Rot. Bonds5

About 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine

2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 45076759) has the molecular formula C16H14ClN3O6S2 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID45076759
Molecular FormulaC16H14ClN3O6S2
Molecular Weight443.89 g/mol
Exact Mass443.00
IUPAC Name2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCSC2c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O6S2/c1-10-14(19(21)22)8-13(9-15(10)20(23)24)28(25,26)18-5-6-27-16(18)11-3-2-4-12(17)7-11/h2-4,7-9,16H,5-6H2,1H3
InChIKeyZSMNHWJTKRNTNP-UHFFFAOYSA-N
XLogP3.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.90
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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Related Compounds

(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
(2R)-2-(3-chlorophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 7574021
2-(3-chlorophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 23938405
(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 7409650
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764
(2R)-3-(4-butoxyphenyl)sulfonyl-2-(3-chlorophenyl)-1,3-thiazolidine
CID 40548155
3-(4-fluorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 4108920
(2R)-3-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 7014424
(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
(2S)-2-(4-bromophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 41057025

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine (CID 45076759) is 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine is Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCSC2c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is ZSMNHWJTKRNTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6S2/c1-10-14(19(21)22)8-13(9-15(10)20(23)24)28(25,26)18-5-6-27-16(18)11-3-2-4-12(17)7-11/h2-4,7-9,16H,5-6H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine?
2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 443.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 45076759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).