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

C19H17ClN2O3S — CID 6161077

IUPAC(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C19H17ClN2O3S/c1-12-15(20)7-4-8-16(12)21-11-22-18(23)17(26-19(22)24)10-13-5-3-6-14(9-13)25-2/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyCLAPUJRGMBGXTO-LICLKQGHSA-N
MW388.88 g/mol
LogP4.76
Rot. Bonds5

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

(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6161077) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6161077
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C19H17ClN2O3S/c1-12-15(20)7-4-8-16(12)21-11-22-18(23)17(26-19(22)24)10-13-5-3-6-14(9-13)25-2/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyCLAPUJRGMBGXTO-LICLKQGHSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.76
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-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840
(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161078
3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3552312
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
3-[(2-chloroanilino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4686929
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3892748
(5E)-5-[(3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1352786
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6263415
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126349779

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6161077) is (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2/SC(=O)N(CNc3cccc(Cl)c3C)C2=O)c1.
What is the InChIKey of (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CLAPUJRGMBGXTO-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-12-15(20)7-4-8-16(12)21-11-22-18(23)17(26-19(22)24)10-13-5-3-6-14(9-13)25-2/h3-10,21H,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6161077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).