(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

C18H18N2O6S — CID 29091895

IUPAC(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6S/c1-25-16-6-5-11(17-19-15(10-27-17)18(21)22)7-12(16)9-26-14-4-2-3-13(8-14)20(23)24/h2-8,15,17,19H,9-10H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyPBVFKYFRFXPQHP-DOTOQJQBSA-N
MW390.42 g/mol
LogP2.97
Rot. Bonds7

About (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 29091895) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID29091895
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6S/c1-25-16-6-5-11(17-19-15(10-27-17)18(21)22)7-12(16)9-26-14-4-2-3-13(8-14)20(23)24/h2-8,15,17,19H,9-10H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyPBVFKYFRFXPQHP-DOTOQJQBSA-N
XLogP2.97
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19577907
2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19616029
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 22332023
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 4118392
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
(2R,4R)-2-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044847
ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743
(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 689537
(2R,4R)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273319

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 29091895) is (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PBVFKYFRFXPQHP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-25-16-6-5-11(17-19-15(10-27-17)18(21)22)7-12(16)9-26-14-4-2-3-13(8-14)20(23)24/h2-8,15,17,19H,9-10H2,1H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 29091895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).