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

C17H21NO6S — CID 126236333

IUPAC(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O
InChIInChI=1S/C17H21NO6S/c1-21-9-5-8-18-16(19)13(25-17(18)20)10-11-6-7-12(22-2)15(24-4)14(11)23-3/h6-7,10H,5,8-9H2,1-4H3/b13-10+
InChIKeyBVWNGNOPAVKBTF-JLHYYAGUSA-N
MW367.42 g/mol
LogP2.79
Rot. Bonds8

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

(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126236333) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126236333
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O
InChIInChI=1S/C17H21NO6S/c1-21-9-5-8-18-16(19)13(25-17(18)20)10-11-6-7-12(22-2)15(24-4)14(11)23-3/h6-7,10H,5,8-9H2,1-4H3/b13-10+
InChIKeyBVWNGNOPAVKBTF-JLHYYAGUSA-N
XLogP2.79
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242514
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252278
4-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 3452487
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126143004
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126245166
methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240722
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247895
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126235784
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260470

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126236333) is (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BVWNGNOPAVKBTF-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-21-9-5-8-18-16(19)13(25-17(18)20)10-11-6-7-12(22-2)15(24-4)14(11)23-3/h6-7,10H,5,8-9H2,1-4H3/b13-10+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126236333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).