(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C22H23NO3S — CID 124546358

IUPAC(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-4-16(3)26-19-11-9-17(10-12-19)13-20-21(24)23(22(25)27-20)14-18-7-5-15(2)6-8-18/h5-13,16H,4,14H2,1-3H3/b20-13-/t16-/m0/s1
InChIKeyUHLSDXHBWJVNJN-SMEDBKPVSA-N
MW381.50 g/mol
LogP5.41
Rot. Bonds6

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124546358) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124546358
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-4-16(3)26-19-11-9-17(10-12-19)13-20-21(24)23(22(25)27-20)14-18-7-5-15(2)6-8-18/h5-13,16H,4,14H2,1-3H3/b20-13-/t16-/m0/s1
InChIKeyUHLSDXHBWJVNJN-SMEDBKPVSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.41
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'}

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Related Compounds

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7322183
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 124546374
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546401
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861908
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334569
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124546358) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UHLSDXHBWJVNJN-SMEDBKPVSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-4-16(3)26-19-11-9-17(10-12-19)13-20-21(24)23(22(25)27-20)14-18-7-5-15(2)6-8-18/h5-13,16H,4,14H2,1-3H3/b20-13-/t16-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124546358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).