(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C24H22N4OS — CID 134156662

IUPAC(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C24H22N4OS/c1-3-17-9-11-20(12-10-17)27-24-28(2)23(29)21(30-24)15-18-13-14-25-22(16-18)26-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,25,26)/b21-15-,27-24+
InChIKeyFKBMGGQMVZLHTN-AGEIGWASSA-N
MW414.53 g/mol
LogP5.62
Rot. Bonds5

About (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 134156662) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID134156662
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C24H22N4OS/c1-3-17-9-11-20(12-10-17)27-24-28(2)23(29)21(30-24)15-18-13-14-25-22(16-18)26-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,25,26)/b21-15-,27-24+
InChIKeyFKBMGGQMVZLHTN-AGEIGWASSA-N
XLogP5.62
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
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 (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 134156662) is (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccccc4)c3)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is FKBMGGQMVZLHTN-AGEIGWASSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-3-17-9-11-20(12-10-17)27-24-28(2)23(29)21(30-24)15-18-13-14-25-22(16-18)26-19-7-5-4-6-8-19/h4-16H,3H2,1-2H3,(H,25,26)/b21-15-,27-24+.
What are the key properties of (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 134156662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).