2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C24H19N3O6S — CID 135500909

IUPAC2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H19N3O6S/c1-32-19-11-14(13-25-27-24-26-22(30)20(34-24)12-21(28)29)9-10-18(19)33-23(31)17-8-4-6-15-5-2-3-7-16(15)17/h2-11,13,20H,12H2,1H3,(H,28,29)(H,26,27,30)/b25-13+
InChIKeyXLJCOYLNKDONDE-DHRITJCHSA-N
MW477.50 g/mol
LogP3.46
Rot. Bonds7

About 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500909) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500909
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C24H19N3O6S/c1-32-19-11-14(13-25-27-24-26-22(30)20(34-24)12-21(28)29)9-10-18(19)33-23(31)17-8-4-6-15-5-2-3-7-16(15)17/h2-11,13,20H,12H2,1H3,(H,28,29)(H,26,27,30)/b25-13+
InChIKeyXLJCOYLNKDONDE-DHRITJCHSA-N
XLogP3.46
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-methoxy-5-[(Z)-[(Z)-[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 136825973
[2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 135689258
2-[(2Z,5R)-2-[(Z)-[2-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895494
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
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-[(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-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135500909) is 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XLJCOYLNKDONDE-DHRITJCHSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-32-19-11-14(13-25-27-24-26-22(30)20(34-24)12-21(28)29)9-10-18(19)33-23(31)17-8-4-6-15-5-2-3-7-16(15)17/h2-11,13,20H,12H2,1H3,(H,28,29)(H,26,27,30)/b25-13+.
What are the key properties of 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 477.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).