(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one

C10H9ClN2O3S — CID 27235086

IUPAC(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14)/t5-,10+/m1/s1
InChIKeyDCKHEYVVZXJMCS-FWOIEVBISA-N
MW272.71 g/mol
LogP2.50
Rot. Bonds2

About (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one

(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 27235086) has the molecular formula C10H9ClN2O3S and a molecular weight of 272.71 g/mol. Its IUPAC name is (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID27235086
Molecular FormulaC10H9ClN2O3S
Molecular Weight272.71 g/mol
Exact Mass272.00
IUPAC Name(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14)/t5-,10+/m1/s1
InChIKeyDCKHEYVVZXJMCS-FWOIEVBISA-N
XLogP2.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

N-[2-(tert-butylthio)ethyl]-4-chloro-3-nitrobenzamide
CID 2280198
N-{2-[(4-chlorobenzyl)thio]ethyl}-3-(3-nitrophenyl)acrylamide
CID 2284452
3-(2-Chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5233451
2-(4-Chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2856300
3-(4-Chlorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4055120
3-(3-Chlorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5055513
2-(2-Nitrophenyl)-1,3-thiazolidin-4-one
CID 3988467
Thiazolidin-4-one, 2-(3-nitrophenyl)-
CID 591911
N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55666405
(2S)-3-(2-chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 92186888
(2R)-3-(2-chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 92186889
N-(2-chlorobenzyl)-2-[(4-nitrobenzyl)sulfanyl]acetamide
CID 1319412

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one (CID 27235086) is (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one is C[C@H]1S[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is DCKHEYVVZXJMCS-FWOIEVBISA-N. The full InChI is InChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14)/t5-,10+/m1/s1.
What are the key properties of (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 272.71 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27235086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).