(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C21H16N4O4S — CID 135643689

IUPAC(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2[nH]ncc2/C=C2\S/C(=N/c3ccc4c(c3)OCO4)NC2=O)cc1
InChIInChI=1S/C21H16N4O4S/c1-27-15-5-2-12(3-6-15)19-13(10-22-25-19)8-18-20(26)24-21(30-18)23-14-4-7-16-17(9-14)29-11-28-16/h2-10H,11H2,1H3,(H,22,25)(H,23,24,26)/b18-8-
InChIKeyCXGUYKMUWREIGL-LSCVHKIXSA-N
MW420.45 g/mol
LogP3.71
Rot. Bonds4

About (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135643689) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135643689
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2[nH]ncc2/C=C2\S/C(=N/c3ccc4c(c3)OCO4)NC2=O)cc1
InChIInChI=1S/C21H16N4O4S/c1-27-15-5-2-12(3-6-15)19-13(10-22-25-19)8-18-20(26)24-21(30-18)23-14-4-7-16-17(9-14)29-11-28-16/h2-10H,11H2,1H3,(H,22,25)(H,23,24,26)/b18-8-
InChIKeyCXGUYKMUWREIGL-LSCVHKIXSA-N
XLogP3.71
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 166194768
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137076500
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135504910
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020264
(5Z)-2-(4-methoxyphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782321
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137020094
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535365
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 135643689) is (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-c2[nH]ncc2/C=C2\S/C(=N/c3ccc4c(c3)OCO4)NC2=O)cc1.
What is the InChIKey of (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CXGUYKMUWREIGL-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-27-15-5-2-12(3-6-15)19-13(10-22-25-19)8-18-20(26)24-21(30-18)23-14-4-7-16-17(9-14)29-11-28-16/h2-10H,11H2,1H3,(H,22,25)(H,23,24,26)/b18-8-.
What are the key properties of (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 420.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1,3-benzodioxol-5-ylimino)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135643689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).