(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H20ClNO4S — CID 126019928

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(Cl)c(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC
InChIInChI=1S/C17H20ClNO4S/c1-5-10(3)19-16(20)15(24-17(19)21)8-11-7-13(22-4)14(23-6-2)9-12(11)18/h7-10H,5-6H2,1-4H3/b15-8+/t10-/m0/s1
InChIKeyUPBGKRHAWPAOMJ-CYANDVJASA-N
MW369.87 g/mol
LogP4.58
Rot. Bonds6

About (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126019928) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126019928
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(Cl)c(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC
InChIInChI=1S/C17H20ClNO4S/c1-5-10(3)19-16(20)15(24-17(19)21)8-11-7-13(22-4)14(23-6-2)9-12(11)18/h7-10H,5-6H2,1-4H3/b15-8+/t10-/m0/s1
InChIKeyUPBGKRHAWPAOMJ-CYANDVJASA-N
XLogP4.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209649
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126017450
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
(5E)-3-[(2S)-butan-2-yl]-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126016311
tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046969
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6372764
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126019928) is (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(Cl)c(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UPBGKRHAWPAOMJ-CYANDVJASA-N. The full InChI is InChI=1S/C17H20ClNO4S/c1-5-10(3)19-16(20)15(24-17(19)21)8-11-7-13(22-4)14(23-6-2)9-12(11)18/h7-10H,5-6H2,1-4H3/b15-8+/t10-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 369.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126019928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).