2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C21H17N3O4S — CID 135404554

IUPAC2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S1
InChIInChI=1S/C21H17N3O4S/c1-2-12-7-3-5-9-14(12)22-21-23-19(27)18(29-21)17-13-8-4-6-10-15(13)24(20(17)28)11-16(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H,22,23,27)/b18-17-
InChIKeyNCIBXGLZIVIYRX-ZCXUNETKSA-N
MW407.45 g/mol
LogP2.94
Rot. Bonds4

About 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 135404554) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID135404554
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S1
InChIInChI=1S/C21H17N3O4S/c1-2-12-7-3-5-9-14(12)22-21-23-19(27)18(29-21)17-13-8-4-6-10-15(13)24(20(17)28)11-16(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H,22,23,27)/b18-17-
InChIKeyNCIBXGLZIVIYRX-ZCXUNETKSA-N
XLogP2.94
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 135404554) is 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is CCc1ccccc1/N=C1/NC(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S1.
What is the InChIKey of 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is NCIBXGLZIVIYRX-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-2-12-7-3-5-9-14(12)22-21-23-19(27)18(29-21)17-13-8-4-6-10-15(13)24(20(17)28)11-16(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H,22,23,27)/b18-17-.
What are the key properties of 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 135404554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).