(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H19N3O2S — CID 118732638

IUPAC(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1cccc(C)n1
InChIInChI=1S/C23H19N3O2S/c1-16-6-5-9-21(25-16)26-22(27)20(29-23(26)24)14-17-10-12-19(13-11-17)28-15-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3/b20-14-,24-23-
InChIKeyXCIBXPAPEGUCCB-YKQZMZHDSA-N
MW401.49 g/mol
LogP5.02
Rot. Bonds5

About (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 118732638) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID118732638
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1cccc(C)n1
InChIInChI=1S/C23H19N3O2S/c1-16-6-5-9-21(25-16)26-22(27)20(29-23(26)24)14-17-10-12-19(13-11-17)28-15-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3/b20-14-,24-23-
InChIKeyXCIBXPAPEGUCCB-YKQZMZHDSA-N
XLogP5.02
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.02
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)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 118732638) is (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1cccc(C)n1.
What is the InChIKey of (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XCIBXPAPEGUCCB-YKQZMZHDSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-6-5-9-21(25-16)26-22(27)20(29-23(26)24)14-17-10-12-19(13-11-17)28-15-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3/b20-14-,24-23-.
What are the key properties of (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118732638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).