[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

C16H13BrN2O3S — CID 5121482

IUPAC[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3S/c17-13-5-1-12(2-6-13)16-18(9-10-23-16)15(20)11-3-7-14(8-4-11)19(21)22/h1-8,16H,9-10H2
InChIKeyYYOBGIQYNWPJPB-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.25
Rot. Bonds3

About [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 5121482) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID5121482
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3S/c17-13-5-1-12(2-6-13)16-18(9-10-23-16)15(20)11-3-7-14(8-4-11)19(21)22/h1-8,16H,9-10H2
InChIKeyYYOBGIQYNWPJPB-UHFFFAOYSA-N
XLogP4.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 2880577
[2-(4-Methylphenyl)-1,3-thiazolidin-3-yl](4-nitrophenyl)methanone
CID 3355389
2-(3-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 4450552
(2-(4-(Dimethylamino)phenyl)thiazolidin-3-yl)(4-nitrophenyl)methanone
CID 12005925
[2-(4-Chloro-phenyl)-thiazolidin-3-yl]-(4-nitro-phenyl)-methanone
CID 2847369
(4-Nitrophenyl)(2-phenylthiazolidin-3-yl)methanone
CID 5054736
3-(4-Nitrobenzoyl)-1,3-thiazolidine-2-thione
CID 772309
(4-Nitrophenyl)(thiazolidin-3-yl)methanone
CID 2139870
5-(3-Bromobenzylidene)-3-(4-nitrobenzyl)-1,3-thiazolidine-2,4-dione
CID 44721580
[2-[(4-Bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
CID 3543990
(2-Bromophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4417637
(2-Bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4582475

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 5121482) is [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is YYOBGIQYNWPJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c17-13-5-1-12(2-6-13)16-18(9-10-23-16)15(20)11-3-7-14(8-4-11)19(21)22/h1-8,16H,9-10H2.
What are the key properties of [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 393.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5121482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).