(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H11Cl3N2O2S — CID 6263415

IUPAC(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CNc1ccccc1Cl
InChIInChI=1S/C17H11Cl3N2O2S/c18-11-5-3-6-12(19)10(11)8-15-16(23)22(17(24)25-15)9-21-14-7-2-1-4-13(14)20/h1-8,21H,9H2/b15-8-
InChIKeyXVVCHTOYPXLRNP-NVNXTCNLSA-N
MW413.71 g/mol
LogP5.75
Rot. Bonds4

About (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6263415) has the molecular formula C17H11Cl3N2O2S and a molecular weight of 413.71 g/mol. Its IUPAC name is (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6263415
Molecular FormulaC17H11Cl3N2O2S
Molecular Weight413.71 g/mol
Exact Mass411.96
IUPAC Name(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CNc1ccccc1Cl
InChIInChI=1S/C17H11Cl3N2O2S/c18-11-5-3-6-12(19)10(11)8-15-16(23)22(17(24)25-15)9-21-14-7-2-1-4-13(14)20/h1-8,21H,9H2/b15-8-
InChIKeyXVVCHTOYPXLRNP-NVNXTCNLSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3552312
3-[(2-chloroanilino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4686929
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126354548
(5E)-3-[(5-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6282381
(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6049041
(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161077
(5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6088421
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
(5E)-3-[(2-iodoanilino)methyl]-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6115247
2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126164601
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 92971582

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6263415) is (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2c(Cl)cccc2Cl)C(=O)N1CNc1ccccc1Cl.
What is the InChIKey of (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XVVCHTOYPXLRNP-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2S/c18-11-5-3-6-12(19)10(11)8-15-16(23)22(17(24)25-15)9-21-14-7-2-1-4-13(14)20/h1-8,21H,9H2/b15-8-.
What are the key properties of (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 413.71 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6263415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).