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

C16H15BrN2O5S2 — CID 1125781

IUPAC(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
SMILESCOc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(10-14(15)19(20)21)16-18(8-9-25-16)26(22,23)13-5-3-12(17)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1
InChIKeyHGXXXMOMWWZSNV-INIZCTEOSA-N
MW459.34 g/mol
LogP3.80
Rot. Bonds5

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

(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine (PubChem CID 1125781) has the molecular formula C16H15BrN2O5S2 and a molecular weight of 459.34 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
PubChem CID1125781
Molecular FormulaC16H15BrN2O5S2
Molecular Weight459.34 g/mol
Exact Mass457.96
IUPAC Name(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
SMILESCOc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(10-14(15)19(20)21)16-18(8-9-25-16)26(22,23)13-5-3-12(17)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1
InChIKeyHGXXXMOMWWZSNV-INIZCTEOSA-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

(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
2-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 45076749
2-(5-bromo-2-methoxyphenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 2859017
(2S)-2-(5-bromo-2-methoxyphenyl)-3-(4-bromophenyl)sulfonyl-1,3-thiazolidine
CID 40837331
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
(2S)-2-(4-bromophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 41057025
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 98128921
(2S)-3-(4-bromophenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 1279279
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
3-(1,2-dihydroacenaphthylen-5-ylsulfonyl)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 45076731
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1254845

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine (CID 1125781) is (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine.
What is the SMILES notation for (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The canonical SMILES for (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine is COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
The InChIKey is HGXXXMOMWWZSNV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15BrN2O5S2/c1-24-15-7-2-11(10-14(15)19(20)21)16-18(8-9-25-16)26(22,23)13-5-3-12(17)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine?
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-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 (2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine is sourced from PubChem (CID 1125781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).