3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H14ClNO4S — CID 2910899

IUPAC3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H14ClNO4S/c1-3-9-26-16-8-7-13(10-17(16)25-2)11-18-19(23)22(20(24)27-18)15-6-4-5-14(21)12-15/h1,4-8,10-12H,9H2,2H3
InChIKeyNWYICTKMDKTREL-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.60
Rot. Bonds5

About 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2910899) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2910899
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H14ClNO4S/c1-3-9-26-16-8-7-13(10-17(16)25-2)11-18-19(23)22(20(24)27-18)15-6-4-5-14(21)12-15/h1,4-8,10-12H,9H2,2H3
InChIKeyNWYICTKMDKTREL-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 124653534
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126206069
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2901154
(5E)-3-(3-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50870996
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50873172
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837276
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126222877
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2910899) is 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NWYICTKMDKTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c1-3-9-26-16-8-7-13(10-17(16)25-2)11-18-19(23)22(20(24)27-18)15-6-4-5-14(21)12-15/h1,4-8,10-12H,9H2,2H3.
What are the key properties of 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.86 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2910899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).