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

C23H21NO4S — CID 126133888

IUPAC(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C23H21NO4S/c1-3-14-28-19-12-11-18(15-20(19)27-2)16-21-22(25)24(23(26)29-21)13-7-10-17-8-5-4-6-9-17/h1,4-6,8-9,11-12,15-16H,7,10,13-14H2,2H3/b21-16+
InChIKeyOCFIXIVQRGMVHT-LTGZKZEYSA-N
MW407.49 g/mol
LogP4.38
Rot. Bonds8

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

(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126133888) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126133888
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C23H21NO4S/c1-3-14-28-19-12-11-18(15-20(19)27-2)16-21-22(25)24(23(26)29-21)13-7-10-17-8-5-4-6-9-17/h1,4-6,8-9,11-12,15-16H,7,10,13-14H2,2H3/b21-16+
InChIKeyOCFIXIVQRGMVHT-LTGZKZEYSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.38
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

(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014820
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11840398
butyl 2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214146
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126137692
3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2930084
(5Z)-3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2177910
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153348
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 1319872
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665855

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126133888) is (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is OCFIXIVQRGMVHT-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-14-28-19-12-11-18(15-20(19)27-2)16-21-22(25)24(23(26)29-21)13-7-10-17-8-5-4-6-9-17/h1,4-6,8-9,11-12,15-16H,7,10,13-14H2,2H3/b21-16+.
What are the key properties of (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 407.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126133888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).