3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C15H15Cl2NO3S — CID 2928739

IUPAC3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2cc(Cl)cc(Cl)c2OC)C1=O
InChIInChI=1S/C15H15Cl2NO3S/c1-3-4-5-18-14(19)12(22-15(18)20)7-9-6-10(16)8-11(17)13(9)21-2/h6-8H,3-5H2,1-2H3
InChIKeyDHTUEQGXDMUUDE-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.84
Rot. Bonds5

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

3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2928739) has the molecular formula C15H15Cl2NO3S and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2928739
Molecular FormulaC15H15Cl2NO3S
Molecular Weight360.26 g/mol
Exact Mass359.01
IUPAC Name3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2cc(Cl)cc(Cl)c2OC)C1=O
InChIInChI=1S/C15H15Cl2NO3S/c1-3-4-5-18-14(19)12(22-15(18)20)7-9-6-10(16)8-11(17)13(9)21-2/h6-8H,3-5H2,1-2H3
InChIKeyDHTUEQGXDMUUDE-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126046145
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101
(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326126
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 5290412
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5Z)-3-butyl-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126068806
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216337
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126075585

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2928739) is 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)SC(=Cc2cc(Cl)cc(Cl)c2OC)C1=O.
What is the InChIKey of 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DHTUEQGXDMUUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3S/c1-3-4-5-18-14(19)12(22-15(18)20)7-9-6-10(16)8-11(17)13(9)21-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 360.26 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2928739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).