5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C19H16N2O4S — CID 135543215

IUPAC5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1C=C1S/C(=N\c3cccc(C)c3)NC1=O)OCO2
InChIInChI=1S/C19H16N2O4S/c1-11-4-3-5-13(6-11)20-19-21-18(22)17(26-19)8-12-7-15-16(25-10-24-15)9-14(12)23-2/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyLVWXNUXBUOPRBU-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.62
Rot. Bonds3

About 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135543215) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135543215
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1C=C1S/C(=N\c3cccc(C)c3)NC1=O)OCO2
InChIInChI=1S/C19H16N2O4S/c1-11-4-3-5-13(6-11)20-19-21-18(22)17(26-19)8-12-7-15-16(25-10-24-15)9-14(12)23-2/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyLVWXNUXBUOPRBU-UHFFFAOYSA-N
XLogP3.62
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137076500
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
(5Z)-2-(3-chlorophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522684
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
(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
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5E)-2-(2,3-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050986

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135543215) is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc2c(cc1C=C1S/C(=N\c3cccc(C)c3)NC1=O)OCO2.
What is the InChIKey of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LVWXNUXBUOPRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-11-4-3-5-13(6-11)20-19-21-18(22)17(26-19)8-12-7-15-16(25-10-24-15)9-14(12)23-2/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135543215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).