(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H18N2O8S — CID 126252382

IUPAC(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H18N2O8S/c1-12(20(25)26)31-18-14(6-4-8-16(18)30-2)10-17-19(24)22(21(27)32-17)11-13-5-3-7-15(9-13)23(28)29/h3-10,12H,11H2,1-2H3,(H,25,26)/b17-10-/t12-/m0/s1
InChIKeyGJQMTQACJIHPQQ-NJPLLEPOSA-N
MW458.45 g/mol
LogP3.69
Rot. Bonds8

About (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126252382) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126252382
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Name(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H18N2O8S/c1-12(20(25)26)31-18-14(6-4-8-16(18)30-2)10-17-19(24)22(21(27)32-17)11-13-5-3-7-15(9-13)23(28)29/h3-10,12H,11H2,1-2H3,(H,25,26)/b17-10-/t12-/m0/s1
InChIKeyGJQMTQACJIHPQQ-NJPLLEPOSA-N
XLogP3.69
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641118
(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126248247
(2S)-2-[2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126247113
(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
(2R)-2-[2-methoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126241959
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6512513
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259732
propan-2-yl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126110929
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 126252382) is (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is GJQMTQACJIHPQQ-NJPLLEPOSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-12(20(25)26)31-18-14(6-4-8-16(18)30-2)10-17-19(24)22(21(27)32-17)11-13-5-3-7-15(9-13)23(28)29/h3-10,12H,11H2,1-2H3,(H,25,26)/b17-10-/t12-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 458.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).