(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C23H17N3O3S — CID 56691666

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1Cc1cccnc1
InChIInChI=1S/C23H17N3O3S/c27-22-21(12-16-8-9-19-20(11-16)29-15-28-19)30-23(25-18-6-2-1-3-7-18)26(22)14-17-5-4-10-24-13-17/h1-13H,14-15H2/b21-12-,25-23-
InChIKeyQJDNNMKTPDWXHE-XHOZKXSISA-N
MW415.47 g/mol
LogP4.61
Rot. Bonds4

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 56691666) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID56691666
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1Cc1cccnc1
InChIInChI=1S/C23H17N3O3S/c27-22-21(12-16-8-9-19-20(11-16)29-15-28-19)30-23(25-18-6-2-1-3-7-18)26(22)14-17-5-4-10-24-13-17/h1-13H,14-15H2/b21-12-,25-23-
InChIKeyQJDNNMKTPDWXHE-XHOZKXSISA-N
XLogP4.61
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.61
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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285047
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 2188105
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70682219
(5Z)-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 1231522
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5166618
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 126019945
2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126171537
(5E)-3-benzyl-5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5289638
3-[5-[(Z)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 7011126
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 1238642

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 56691666) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1Cc1cccnc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is QJDNNMKTPDWXHE-XHOZKXSISA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-22-21(12-16-8-9-19-20(11-16)29-15-28-19)30-23(25-18-6-2-1-3-7-18)26(22)14-17-5-4-10-24-13-17/h1-13H,14-15H2/b21-12-,25-23-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 415.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 56691666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).