2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C23H23N3O5S — CID 168620693

IUPAC2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C23H23N3O5S/c1-30-19-8-5-14(12-24-26-23-25-22(29)20(32-23)11-21(27)28)9-17(19)13-31-18-7-6-15-3-2-4-16(15)10-18/h5-10,12,20H,2-4,11,13H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyZQVVYMOYSFYKDV-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.16
Rot. Bonds8

About 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620693) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620693
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COc1ccc2c(c1)CCC2
InChIInChI=1S/C23H23N3O5S/c1-30-19-8-5-14(12-24-26-23-25-22(29)20(32-23)11-21(27)28)9-17(19)13-31-18-7-6-15-3-2-4-16(15)10-18/h5-10,12,20H,2-4,11,13H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyZQVVYMOYSFYKDV-UHFFFAOYSA-N
XLogP3.16
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620674
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621423
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786958
2-[(2Z,5R)-2-[(Z)-[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620693) is 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1COc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ZQVVYMOYSFYKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-19-8-5-14(12-24-26-23-25-22(29)20(32-23)11-21(27)28)9-17(19)13-31-18-7-6-15-3-2-4-16(15)10-18/h5-10,12,20H,2-4,11,13H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 453.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).