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

C14H14ClNO2S — CID 2929513

IUPAC3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H14ClNO2S/c1-2-3-8-16-13(17)12(19-14(16)18)9-10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyDIHMPOSCUGPPRF-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.18
Rot. Bonds4

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

3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2929513) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2929513
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H14ClNO2S/c1-2-3-8-16-13(17)12(19-14(16)18)9-10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyDIHMPOSCUGPPRF-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
N-(4-chlorophenyl)-4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanamide
CID 6295927
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126222550
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(5Z)-3-butyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6528565

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2929513) is 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DIHMPOSCUGPPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-3-8-16-13(17)12(19-14(16)18)9-10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 295.79 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2929513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).