(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H21NO5S — CID 6372764

IUPAC(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C\c2c(OC)cc(OC)cc2OC)C1=O
InChIInChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)15(24-17(18)20)9-12-13(22-4)7-11(21-3)8-14(12)23-5/h7-10H,6H2,1-5H3/b15-9-
InChIKeyDJSFWZIDAWQULR-DHDCSXOGSA-N
MW351.42 g/mol
LogP3.55
Rot. Bonds6

About (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6372764) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6372764
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C\c2c(OC)cc(OC)cc2OC)C1=O
InChIInChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)15(24-17(18)20)9-12-13(22-4)7-11(21-3)8-14(12)23-5/h7-10H,6H2,1-5H3/b15-9-
InChIKeyDJSFWZIDAWQULR-DHDCSXOGSA-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

(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
3-prop-2-enyl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4573421
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928
(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126016700
(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019365
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126249016

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6372764) is (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)S/C(=C\c2c(OC)cc(OC)cc2OC)C1=O.
What is the InChIKey of (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DJSFWZIDAWQULR-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-6-10(2)18-16(19)15(24-17(18)20)9-12-13(22-4)7-11(21-3)8-14(12)23-5/h7-10H,6H2,1-5H3/b15-9-.
What are the key properties of (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butan-2-yl-5-[(2,4,6-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 (5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6372764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).