methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate

C24H19N3O3S — CID 18843003

IUPACmethyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19N3O3S/c1-16-7-6-10-21(25-16)26-24-27(19-8-4-3-5-9-19)22(28)20(31-24)15-17-11-13-18(14-12-17)23(29)30-2/h3-15H,1-2H3/b20-15-,26-24+
InChIKeyBMTCBHNPPNEQQR-UVFCNREVSA-N
MW429.50 g/mol
LogP4.99
Rot. Bonds4

About methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 18843003) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID18843003
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Namemethyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19N3O3S/c1-16-7-6-10-21(25-16)26-24-27(19-8-4-3-5-9-19)22(28)20(31-24)15-17-11-13-18(14-12-17)23(29)30-2/h3-15H,1-2H3/b20-15-,26-24+
InChIKeyBMTCBHNPPNEQQR-UVFCNREVSA-N
XLogP4.99
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
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-[(4-ethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18843036
methyl 4-[(Z)-[(2E)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843106
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18843004
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843028
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
(2E,5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18843010
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-phenyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842032
(2E,5Z)-3-phenyl-2-pyridin-2-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842113
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842037
(2E,5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 18843003) is methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C)n3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is BMTCBHNPPNEQQR-UVFCNREVSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-16-7-6-10-21(25-16)26-24-27(19-8-4-3-5-9-19)22(28)20(31-24)15-17-11-13-18(14-12-17)23(29)30-2/h3-15H,1-2H3/b20-15-,26-24+.
What are the key properties of methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2E)-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 18843003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).