2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C21H18N4O4S — CID 18842817

IUPAC2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C21H18N4O4S/c1-3-24-20(29)18(30-21(24)23-15-10-6-7-12(2)22-15)17-13-8-4-5-9-14(13)25(19(17)28)11-16(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)/b18-17-,23-21+
InChIKeyDOUOMLDMIAKYLZ-CEEBWYBOSA-N
MW422.47 g/mol
LogP2.82
Rot. Bonds4

About 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 18842817) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID18842817
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1cccc(C)n1
InChIInChI=1S/C21H18N4O4S/c1-3-24-20(29)18(30-21(24)23-15-10-6-7-12(2)22-15)17-13-8-4-5-9-14(13)25(19(17)28)11-16(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)/b18-17-,23-21+
InChIKeyDOUOMLDMIAKYLZ-CEEBWYBOSA-N
XLogP2.82
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842816
(2E,5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842713
ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
CID 126395595
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982
(2E,5Z)-3-ethyl-5-(1-methyl-2-oxoindol-3-ylidene)-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845370
2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18836777
(2E,5Z)-3-ethyl-5-[1-(4-methoxyphenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842835
(2E,5Z)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842834
(2E,5E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842792
2-[(3Z)-3-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 135404554
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3864558

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 18842817) is 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1cccc(C)n1.
What is the InChIKey of 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is DOUOMLDMIAKYLZ-CEEBWYBOSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-24-20(29)18(30-21(24)23-15-10-6-7-12(2)22-15)17-13-8-4-5-9-14(13)25(19(17)28)11-16(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)/b18-17-,23-21+.
What are the key properties of 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(2E)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 18842817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).