2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H15N5O7S — CID 168621493

IUPAC2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O7S/c1-29-13-7-10(9-20-22-18-21-16(26)14(31-18)8-15(24)25)4-5-12(13)30-17-11(23(27)28)3-2-6-19-17/h2-7,9,14H,8H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyLVYWFKJXMNMKRR-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.19
Rot. Bonds8

About 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621493) has the molecular formula C18H15N5O7S and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621493
Molecular FormulaC18H15N5O7S
Molecular Weight445.41 g/mol
Exact Mass445.07
IUPAC Name2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O7S/c1-29-13-7-10(9-20-22-18-21-16(26)14(31-18)8-15(24)25)4-5-12(13)30-17-11(23(27)28)3-2-6-19-17/h2-7,9,14H,8H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyLVYWFKJXMNMKRR-UHFFFAOYSA-N
XLogP2.19
TPSA165.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470560
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621493) is 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is LVYWFKJXMNMKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7S/c1-29-13-7-10(9-20-22-18-21-16(26)14(31-18)8-15(24)25)4-5-12(13)30-17-11(23(27)28)3-2-6-19-17/h2-7,9,14H,8H2,1H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 445.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).