(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H12ClNO6S — CID 124668472

IUPAC(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c(O)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO6S/c19-11-6-15-14(25-8-26-15)5-10(11)7-20-17(23)16(27-18(20)24)4-9-1-2-12(21)13(22)3-9/h1-6,21-22H,7-8H2/b16-4+
InChIKeyZHZZEXUDKHJPPH-AYSLTRBKSA-N
MW405.82 g/mol
LogP3.72
Rot. Bonds3

About (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668472) has the molecular formula C18H12ClNO6S and a molecular weight of 405.82 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124668472
Molecular FormulaC18H12ClNO6S
Molecular Weight405.82 g/mol
Exact Mass405.01
IUPAC Name(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c(O)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO6S/c19-11-6-15-14(25-8-26-15)5-10(11)7-20-17(23)16(27-18(20)24)4-9-1-2-12(21)13(22)3-9/h1-6,21-22H,7-8H2/b16-4+
InChIKeyZHZZEXUDKHJPPH-AYSLTRBKSA-N
XLogP3.72
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640819
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640798
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668189
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76728297
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640691
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
CID 11840205
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1495006

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124668472) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(O)c(O)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZHZZEXUDKHJPPH-AYSLTRBKSA-N. The full InChI is InChI=1S/C18H12ClNO6S/c19-11-6-15-14(25-8-26-15)5-10(11)7-20-17(23)16(27-18(20)24)4-9-1-2-12(21)13(22)3-9/h1-6,21-22H,7-8H2/b16-4+.
What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.82 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).