(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12Cl3NO4S — CID 6305130

IUPAC(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H12Cl3NO4S/c1-26-14-6-10(5-13(21)16(14)23)7-15-17(24)22(18(25)27-15)8-9-2-3-11(19)12(20)4-9/h2-7,23H,8H2,1H3/b15-7-
InChIKeyZAPNGRIIONSWIA-CHHVJCJISA-N
MW444.72 g/mol
LogP5.60
Rot. Bonds4

About (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6305130) has the molecular formula C18H12Cl3NO4S and a molecular weight of 444.72 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID6305130
Molecular FormulaC18H12Cl3NO4S
Molecular Weight444.72 g/mol
Exact Mass442.96
IUPAC Name(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H12Cl3NO4S/c1-26-14-6-10(5-13(21)16(14)23)7-15-17(24)22(18(25)27-15)8-9-2-3-11(19)12(20)4-9/h2-7,23H,8H2,1H3/b15-7-
InChIKeyZAPNGRIIONSWIA-CHHVJCJISA-N
XLogP5.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 7318692
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760
(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316330
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2186525
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546382
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6305130) is (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O.
What is the InChIKey of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZAPNGRIIONSWIA-CHHVJCJISA-N. The full InChI is InChI=1S/C18H12Cl3NO4S/c1-26-14-6-10(5-13(21)16(14)23)7-15-17(24)22(18(25)27-15)8-9-2-3-11(19)12(20)4-9/h2-7,23H,8H2,1H3/b15-7-.
What are the key properties of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 444.72 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6305130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).