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

C17H10Cl3NO2S — CID 124666098

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl3NO2S/c18-12-4-1-10(2-5-12)8-15-16(22)21(17(23)24-15)9-11-3-6-13(19)14(20)7-11/h1-8H,9H2/b15-8+
InChIKeyKQSTYVFEIOZSCB-OVCLIPMQSA-N
MW398.70 g/mol
LogP5.88
Rot. Bonds3

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124666098) has the molecular formula C17H10Cl3NO2S and a molecular weight of 398.70 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124666098
Molecular FormulaC17H10Cl3NO2S
Molecular Weight398.70 g/mol
Exact Mass396.95
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl3NO2S/c18-12-4-1-10(2-5-12)8-15-16(22)21(17(23)24-15)9-11-3-6-13(19)14(20)7-11/h1-8H,9H2/b15-8+
InChIKeyKQSTYVFEIOZSCB-OVCLIPMQSA-N
XLogP5.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666128
(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide
CID 142676415
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124666098) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KQSTYVFEIOZSCB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H10Cl3NO2S/c18-12-4-1-10(2-5-12)8-15-16(22)21(17(23)24-15)9-11-3-6-13(19)14(20)7-11/h1-8H,9H2/b15-8+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.70 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).