(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione

C11H10N2O5S — CID 71477670

IUPAC(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C11H10N2O5S/c1-12-10(15)9(19-11(12)16)8(14)6-2-4-7(5-3-6)13(17)18/h2-5,8-9,14H,1H3/t8-,9+/m0/s1
InChIKeyUVFWSJNHAPPYQW-DTWKUNHWSA-N
MW282.28 g/mol
LogP1.32
Rot. Bonds3

About (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione

(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 71477670) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID71477670
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C11H10N2O5S/c1-12-10(15)9(19-11(12)16)8(14)6-2-4-7(5-3-6)13(17)18/h2-5,8-9,14H,1H3/t8-,9+/m0/s1
InChIKeyUVFWSJNHAPPYQW-DTWKUNHWSA-N
XLogP1.32
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 2828174
3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
CID 2828154
(4R)-4-hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
CID 11242269
4-Hydroxy-1-methylsulfanyl-4-(4-nitrophenyl)butan-2-one
CID 11482239
4-Hydroxy-3-(methylsulfanyl)-4-(4-nitrophenyl)butan-2-one
CID 71361770
5-(Hydroxyl (4-nitrophenyl)methyl)-3-methyl-2-thioxothiazolidin-4-one
CID 132276819
5-[(4-Chloro-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolane-2,4-dione
CID 2768367
S-ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enethioate
CID 11119046
2-hydroxy-N,N-dimethyl-2-(4-nitrophenyl)acetamide
CID 13332347
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 88623608
N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxobutanamide
CID 174676386
(2S)-3-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazolidin-4-one
CID 747126

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione (CID 71477670) is (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UVFWSJNHAPPYQW-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-12-10(15)9(19-11(12)16)8(14)6-2-4-7(5-3-6)13(17)18/h2-5,8-9,14H,1H3/t8-,9+/m0/s1.
What are the key properties of (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione?
(5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 282.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(S)-hydroxy-(4-nitrophenyl)methyl]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71477670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).