2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H14N4O9S — CID 168621164

IUPAC2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1OCC(=O)O
InChIInChI=1S/C15H14N4O9S/c1-27-9-3-8(19(25)26)2-7(13(9)28-6-12(22)23)5-16-18-15-17-14(24)10(29-15)4-11(20)21/h2-3,5,10H,4,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,24)
InChIKeyYZNBPOMPNGVOJE-UHFFFAOYSA-N
MW426.36 g/mol
LogP0.46
Rot. Bonds9

About 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621164) has the molecular formula C15H14N4O9S and a molecular weight of 426.36 g/mol. Its IUPAC name is 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621164
Molecular FormulaC15H14N4O9S
Molecular Weight426.36 g/mol
Exact Mass426.05
IUPAC Name2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1OCC(=O)O
InChIInChI=1S/C15H14N4O9S/c1-27-9-3-8(19(25)26)2-7(13(9)28-6-12(22)23)5-16-18-15-17-14(24)10(29-15)4-11(20)21/h2-3,5,10H,4,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,24)
InChIKeyYZNBPOMPNGVOJE-UHFFFAOYSA-N
XLogP0.46
TPSA190.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135750541
2-[2-[(2-hydroxy-3-nitro-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620597
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621164) is 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc([N+](=O)[O-])cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YZNBPOMPNGVOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O9S/c1-27-9-3-8(19(25)26)2-7(13(9)28-6-12(22)23)5-16-18-15-17-14(24)10(29-15)4-11(20)21/h2-3,5,10H,4,6H2,1H3,(H,20,21)(H,22,23)(H,17,18,24).
What are the key properties of 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 426.36 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).