3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one

C9H8N2O3S2 — CID 141361496

IUPAC3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3S2/c12-8-5-16-9(15)10(8)6-1-3-7(4-2-6)11(13)14/h1-4,9,15H,5H2
InChIKeyCWITVRCDRMRDPC-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one

3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one (PubChem CID 141361496) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
PubChem CID141361496
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3S2/c12-8-5-16-9(15)10(8)6-1-3-7(4-2-6)11(13)14/h1-4,9,15H,5H2
InChIKeyCWITVRCDRMRDPC-UHFFFAOYSA-N
XLogP1.89
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304122
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 40546373
3-(3,5-dichlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 126476201
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
3-(3-methylphenyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 13005196
3-(3-fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 5011010
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
CID 15496312
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one (CID 141361496) is 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one is O=C1CSC(S)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one?
The InChIKey is CWITVRCDRMRDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c12-8-5-16-9(15)10(8)6-1-3-7(4-2-6)11(13)14/h1-4,9,15H,5H2.
What are the key properties of 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one?
3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one has a molecular weight of 256.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-sulfanyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 141361496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).