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

C21H20N2O4S — CID 126058889

IUPAC(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\S/C(=N/c3ccc(C)c(C)c3)N(C)C1=O)OCO2
InChIInChI=1S/C21H20N2O4S/c1-12-5-6-15(7-13(12)2)22-21-23(3)20(24)19(28-21)9-14-8-17-18(27-11-26-17)10-16(14)25-4/h5-10H,11H2,1-4H3/b19-9-,22-21+
InChIKeyUAKQQCBGTGOPBS-YIHQBAOTSA-N
MW396.47 g/mol
LogP4.27
Rot. Bonds3

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

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126058889) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID126058889
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\S/C(=N/c3ccc(C)c(C)c3)N(C)C1=O)OCO2
InChIInChI=1S/C21H20N2O4S/c1-12-5-6-15(7-13(12)2)22-21-23(3)20(24)19(28-21)9-14-8-17-18(27-11-26-17)10-16(14)25-4/h5-10H,11H2,1-4H3/b19-9-,22-21+
InChIKeyUAKQQCBGTGOPBS-YIHQBAOTSA-N
XLogP4.27
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.27
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

(5E)-2-(3,4-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485208
4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062904
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 126245777
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
(5E)-5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485240
(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126113976
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233191
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3729370
(5E)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485177
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990801
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4982704

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 126058889) is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one is COc1cc2c(cc1/C=C1\S/C(=N/c3ccc(C)c(C)c3)N(C)C1=O)OCO2.
What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is UAKQQCBGTGOPBS-YIHQBAOTSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12-5-6-15(7-13(12)2)22-21-23(3)20(24)19(28-21)9-14-8-17-18(27-11-26-17)10-16(14)25-4/h5-10H,11H2,1-4H3/b19-9-,22-21+.
What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126058889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).