(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C23H25NO4S — CID 2317784

IUPAC(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)17-7-11-19(12-8-17)28-14-13-24-21(25)20(29-22(24)26)15-16-5-9-18(27-4)10-6-16/h5-12,15H,13-14H2,1-4H3/b20-15-
InChIKeyQIJPFWUUZNWIEI-HKWRFOASSA-N
MW411.52 g/mol
LogP5.11
Rot. Bonds6

About (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2317784) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2317784
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-23(2,3)17-7-11-19(12-8-17)28-14-13-24-21(25)20(29-22(24)26)15-16-5-9-18(27-4)10-6-16/h5-12,15H,13-14H2,1-4H3/b20-15-
InChIKeyQIJPFWUUZNWIEI-HKWRFOASSA-N
XLogP5.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.11
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'}

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Related Compounds

(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
CID 6250150
(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1206945
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
(5Z)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318336
(5E)-5-benzylidene-3-[2-(2-methoxyphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2318337
(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126141968
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2317784) is (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QIJPFWUUZNWIEI-HKWRFOASSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-23(2,3)17-7-11-19(12-8-17)28-14-13-24-21(25)20(29-22(24)26)15-16-5-9-18(27-4)10-6-16/h5-12,15H,13-14H2,1-4H3/b20-15-.
What are the key properties of (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 411.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-tert-butylphenoxy)ethyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2317784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).