2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine

C16H15BrN2O5S2 — CID 2859017

IUPAC2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(Br)cc1C1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(17)10-14(15)16-18(8-9-25-16)26(22,23)13-5-3-12(4-6-13)19(20)21/h2-7,10,16H,8-9H2,1H3
InChIKeyMELSVEDPZJGONY-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.80
Rot. Bonds5

About 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine

2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 2859017) has the molecular formula C16H15BrN2O5S2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID2859017
Molecular FormulaC16H15BrN2O5S2
Molecular Weight459.34 g/mol
Exact Mass457.96
IUPAC Name2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCOc1ccc(Br)cc1C1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(17)10-14(15)16-18(8-9-25-16)26(22,23)13-5-3-12(4-6-13)19(20)21/h2-7,10,16H,8-9H2,1H3
InChIKeyMELSVEDPZJGONY-UHFFFAOYSA-N
XLogP3.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.80
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

(2S)-2-(5-bromo-2-methoxyphenyl)-3-(4-bromophenyl)sulfonyl-1,3-thiazolidine
CID 40837331
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998
2-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
CID 3123287
(2R)-2-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
CID 1111423
(2S)-3-(benzenesulfonyl)-2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidine
CID 7013332
(2S)-3-(4-bromophenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 1279279
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
(2R)-2-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1143496
4-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]-2-methyl-1,3-oxazole
CID 122330205
2-(5-bromo-2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazolidine
CID 4912988
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine (CID 2859017) is 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine is COc1ccc(Br)cc1C1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is MELSVEDPZJGONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(17)10-14(15)16-18(8-9-25-16)26(22,23)13-5-3-12(4-6-13)19(20)21/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine?
2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 459.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 2859017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).