(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

C19H20N2O5S — CID 1121586

IUPAC(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-8-3-13(11-17(16)26-2)9-10-20-18(22)12-27-19(20)14-4-6-15(7-5-14)21(23)24/h3-8,11,19H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyMVYHLVNPNPHADK-IBGZPJMESA-N
MW388.45 g/mol
LogP3.43
Rot. Bonds7

About (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 1121586) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID1121586
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-8-3-13(11-17(16)26-2)9-10-20-18(22)12-27-19(20)14-4-6-15(7-5-14)21(23)24/h3-8,11,19H,9-10,12H2,1-2H3/t19-/m0/s1
InChIKeyMVYHLVNPNPHADK-IBGZPJMESA-N
XLogP3.43
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.43
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

(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-thiazolidin-4-one
CID 3713105
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3755052
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126177751
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,3,4-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3494634
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-pyridin-4-yl-1,3-thiazolidin-4-one
CID 4586715
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43910156
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
CID 3859836
2-(dimethoxymethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 5150741
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-propyl-1,3-thiazolidin-4-one
CID 3337931

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 1121586) is (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is MVYHLVNPNPHADK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-16-8-3-13(11-17(16)26-2)9-10-20-18(22)12-27-19(20)14-4-6-15(7-5-14)21(23)24/h3-8,11,19H,9-10,12H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1121586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).