(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C21H17NO3S — CID 1332334

IUPAC(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O
InChIInChI=1S/C21H17NO3S/c1-3-12-22-20(23)19(26-21(22)24)13-17-6-4-5-7-18(17)25-14-16-10-8-15(2)9-11-16/h1,4-11,13H,12,14H2,2H3/b19-13+
InChIKeyYWUIPFPTTQIPAO-CPNJWEJPSA-N
MW363.44 g/mol
LogP4.24
Rot. Bonds5

About (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1332334) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1332334
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O
InChIInChI=1S/C21H17NO3S/c1-3-12-22-20(23)19(26-21(22)24)13-17-6-4-5-7-18(17)25-14-16-10-8-15(2)9-11-16/h1,4-11,13H,12,14H2,2H3/b19-13+
InChIKeyYWUIPFPTTQIPAO-CPNJWEJPSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6520419
(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286969
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2910834
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051271
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129531
(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326908
(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187117
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126060262
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5Z)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2275777
(5Z)-3-(3,4-dichlorophenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840885

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1332334) is (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O.
What is the InChIKey of (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is YWUIPFPTTQIPAO-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-3-12-22-20(23)19(26-21(22)24)13-17-6-4-5-7-18(17)25-14-16-10-8-15(2)9-11-16/h1,4-11,13H,12,14H2,2H3/b19-13+.
What are the key properties of (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 363.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1332334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).