2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H17N3O6S — CID 135852151

IUPAC2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)O)S3)o2)cc1
InChIInChI=1S/C19H17N3O6S/c1-2-27-18(26)12-5-3-11(4-6-12)14-8-7-13(28-14)10-20-22-19-21-17(25)15(29-19)9-16(23)24/h3-8,10,15H,2,9H2,1H3,(H,23,24)(H,21,22,25)/b20-10-/t15-/m0/s1
InChIKeyDBWBGMDXNDZQEI-ANQVYJHKSA-N
MW415.43 g/mol
LogP2.52
Rot. Bonds7

About 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135852151) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135852151
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)O)S3)o2)cc1
InChIInChI=1S/C19H17N3O6S/c1-2-27-18(26)12-5-3-11(4-6-12)14-8-7-13(28-14)10-20-22-19-21-17(25)15(29-19)9-16(23)24/h3-8,10,15H,2,9H2,1H3,(H,23,24)(H,21,22,25)/b20-10-/t15-/m0/s1
InChIKeyDBWBGMDXNDZQEI-ANQVYJHKSA-N
XLogP2.52
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.52
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'}

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Related Compounds

2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135427595
2-[(2Z)-2-[(5-methylfuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135673331
2-[(2Z,5R)-2-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135876188
2-[(2E)-2-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500852
(2E)-2-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-phenacyl-1,3-thiazolidin-4-one
CID 135711877
2-[(2Z,5R)-2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135591637
2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135599638
2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135575286
(2E)-5-benzyl-2-[(Z)-[5-(4-methylphenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135736260
2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746170
2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135920543

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135852151) is 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)c1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](CC(=O)O)S3)o2)cc1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DBWBGMDXNDZQEI-ANQVYJHKSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-2-27-18(26)12-5-3-11(4-6-12)14-8-7-13(28-14)10-20-22-19-21-17(25)15(29-19)9-16(23)24/h3-8,10,15H,2,9H2,1H3,(H,23,24)(H,21,22,25)/b20-10-/t15-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 415.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135852151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).