2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H17N3O5S — CID 135786923

IUPAC2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C(=O)Oc2cccc(C=N/N=C3\NC(=O)C(CC(=O)O)S3)c2)cc1
InChIInChI=1S/C20H17N3O5S/c1-12-5-7-14(8-6-12)19(27)28-15-4-2-3-13(9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyXNJQMFKKNPLDRA-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.61
Rot. Bonds6

About 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135786923) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135786923
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(C(=O)Oc2cccc(C=N/N=C3\NC(=O)C(CC(=O)O)S3)c2)cc1
InChIInChI=1S/C20H17N3O5S/c1-12-5-7-14(8-6-12)19(27)28-15-4-2-3-13(9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyXNJQMFKKNPLDRA-UHFFFAOYSA-N
XLogP2.61
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.61
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,5R)-2-[(Z)-[3-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136667337
2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621401
2-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622268
2-[2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620144
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620491
2-[(2Z,5S)-2-[(Z)-[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852235
2-[2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620049
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[4-oxo-2-[[3-(3-phenylprop-2-enoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621434
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135786923) is 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(C(=O)Oc2cccc(C=N/N=C3\NC(=O)C(CC(=O)O)S3)c2)cc1.
What is the InChIKey of 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XNJQMFKKNPLDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-5-7-14(8-6-12)19(27)28-15-4-2-3-13(9-15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26).
What are the key properties of 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 411.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135786923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).