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

C21H21NO3S — CID 126063672

IUPAC(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-17-11-7-8-12-18(17)25-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b19-14-
InChIKeyJNJPCDNQMQNVDH-RGEXLXHISA-N
MW367.47 g/mol
LogP5.10
Rot. Bonds7

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

(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126063672) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126063672
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-17-11-7-8-12-18(17)25-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b19-14-
InChIKeyJNJPCDNQMQNVDH-RGEXLXHISA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.10
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-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060806
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187117
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5Z)-3-butyl-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126068806
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528513
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
propyl 4-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199483
(5Z)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2275777
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126350020

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126063672) is (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JNJPCDNQMQNVDH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-17-11-7-8-12-18(17)25-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3/b19-14-.
What are the key properties of (5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butyl-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 5.10, 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-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126063672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).