(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H23NO3S — CID 126060806

IUPAC(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O
InChIInChI=1S/C22H23NO3S/c1-3-4-12-23-21(24)20(27-22(23)25)14-18-10-5-6-11-19(18)26-15-17-9-7-8-16(2)13-17/h5-11,13-14H,3-4,12,15H2,1-2H3/b20-14-
InChIKeyJLILPJWIVBCJLD-ZHZULCJRSA-N
MW381.50 g/mol
LogP5.41
Rot. Bonds7

About (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126060806) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126060806
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O
InChIInChI=1S/C22H23NO3S/c1-3-4-12-23-21(24)20(27-22(23)25)14-18-10-5-6-11-19(18)26-15-17-9-7-8-16(2)13-17/h5-11,13-14H,3-4,12,15H2,1-2H3/b20-14-
InChIKeyJLILPJWIVBCJLD-ZHZULCJRSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063672
(5E)-3-ethyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202053
(5Z)-3-butyl-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126068806
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126233303
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667567
2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2257920
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281101
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
(5Z)-3-(2-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126063219
(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528513
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157594

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126060806) is (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O.
What is the InChIKey of (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JLILPJWIVBCJLD-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-3-4-12-23-21(24)20(27-22(23)25)14-18-10-5-6-11-19(18)26-15-17-9-7-8-16(2)13-17/h5-11,13-14H,3-4,12,15H2,1-2H3/b20-14-.
What are the key properties of (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126060806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).