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

C18H13Cl2NO4S — CID 18773308

IUPAC(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1O
InChIInChI=1S/C18H13Cl2NO4S/c1-25-15-5-3-10(7-14(15)22)8-16-17(23)21(18(24)26-16)9-11-2-4-12(19)13(20)6-11/h2-8,22H,9H2,1H3/b16-8+
InChIKeyZVCZXBAUZHFTHM-LZYBPNLTSA-N
MW410.28 g/mol
LogP4.94
Rot. Bonds4

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

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18773308) has the molecular formula C18H13Cl2NO4S and a molecular weight of 410.28 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18773308
Molecular FormulaC18H13Cl2NO4S
Molecular Weight410.28 g/mol
Exact Mass408.99
IUPAC Name(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1O
InChIInChI=1S/C18H13Cl2NO4S/c1-25-15-5-3-10(7-14(15)22)8-16-17(23)21(18(24)26-16)9-11-2-4-12(19)13(20)6-11/h2-8,22H,9H2,1H3/b16-8+
InChIKeyZVCZXBAUZHFTHM-LZYBPNLTSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.94
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

(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6305130
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1346735
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546382
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
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231275
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18773308) is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1O.
What is the InChIKey of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZVCZXBAUZHFTHM-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S/c1-25-15-5-3-10(7-14(15)22)8-16-17(23)21(18(24)26-16)9-11-2-4-12(19)13(20)6-11/h2-8,22H,9H2,1H3/b16-8+.
What are the key properties of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.28 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18773308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).