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

C17H21NO5S — CID 126015331

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O
InChIInChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)13(24-17(18)20)9-11-7-8-12(21-3)15(23-5)14(11)22-4/h7-10H,6H2,1-5H3/b13-9+/t10-/m0/s1
InChIKeyDHQQZUDGHVOJNQ-YWEFTTLKSA-N
MW351.42 g/mol
LogP3.55
Rot. Bonds6

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

(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126015331) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126015331
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O
InChIInChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)13(24-17(18)20)9-11-7-8-12(21-3)15(23-5)14(11)22-4/h7-10H,6H2,1-5H3/b13-9+/t10-/m0/s1
InChIKeyDHQQZUDGHVOJNQ-YWEFTTLKSA-N
XLogP3.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S)-2-[2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126247113
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264
(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6372764
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
2-[2-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 4984289
(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126236333
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126015331) is (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DHQQZUDGHVOJNQ-YWEFTTLKSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)13(24-17(18)20)9-11-7-8-12(21-3)15(23-5)14(11)22-4/h7-10H,6H2,1-5H3/b13-9+/t10-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).