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

C19H17ClN2O4S — CID 1205442

IUPAC(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-25-14-6-3-12(4-7-14)9-17-18(23)22(19(24)27-17)11-21-13-5-8-16(26-2)15(20)10-13/h3-10,21H,11H2,1-2H3/b17-9-
InChIKeyCFCHFZNHWHWVGW-MFOYZWKCSA-N
MW404.88 g/mol
LogP4.46
Rot. Bonds6

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

(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1205442) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1205442
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-25-14-6-3-12(4-7-14)9-17-18(23)22(19(24)27-17)11-21-13-5-8-16(26-2)15(20)10-13/h3-10,21H,11H2,1-2H3/b17-9-
InChIKeyCFCHFZNHWHWVGW-MFOYZWKCSA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872009
3-[(4-iodoanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2865413
3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100820
[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126282276
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280749
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 3097394
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
N-(3-chloro-4-methoxyphenyl)-2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3989492
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3892748
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6036490

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1205442) is (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(CNc3ccc(OC)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CFCHFZNHWHWVGW-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-25-14-6-3-12(4-7-14)9-17-18(23)22(19(24)27-17)11-21-13-5-8-16(26-2)15(20)10-13/h3-10,21H,11H2,1-2H3/b17-9-.
What are the key properties of (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)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 (5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1205442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).