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

C19H17ClN2O4S — CID 45105339

IUPAC(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C19H17ClN2O4S/c1-25-15-7-6-12(8-16(15)26-2)9-17-18(23)22(19(24)27-17)11-21-14-5-3-4-13(20)10-14/h3-10,21H,11H2,1-2H3/b17-9+
InChIKeyQSTDBXSZRPIIIA-RQZCQDPDSA-N
MW404.88 g/mol
LogP4.46
Rot. Bonds6

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

(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 45105339) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID45105339
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C19H17ClN2O4S/c1-25-15-7-6-12(8-16(15)26-2)9-17-18(23)22(19(24)27-17)11-21-14-5-3-4-13(20)10-14/h3-10,21H,11H2,1-2H3/b17-9+
InChIKeyQSTDBXSZRPIIIA-RQZCQDPDSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175128
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
CID 126176696
(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1205442
5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 1498513
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 99902037
N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203596
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(5-fluoro-2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2262989
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872009
3-[(2-chloroanilino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4686929

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 45105339) is (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QSTDBXSZRPIIIA-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-25-15-7-6-12(8-16(15)26-2)9-17-18(23)22(19(24)27-17)11-21-14-5-3-4-13(20)10-14/h3-10,21H,11H2,1-2H3/b17-9+.
What are the key properties of (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 404.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45105339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).