4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid

C18H21NO6S3 — CID 3755696

IUPAC4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1cc(C=C2SC(=S)N(C(CCSC)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S3/c1-23-12-7-10(8-13(24-2)15(12)25-3)9-14-16(20)19(18(26)28-14)11(17(21)22)5-6-27-4/h7-9,11H,5-6H2,1-4H3,(H,21,22)
InChIKeyTWGMELWOBSUZKQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.12
Rot. Bonds9

About 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid

4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 3755696) has the molecular formula C18H21NO6S3 and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID3755696
Molecular FormulaC18H21NO6S3
Molecular Weight443.57 g/mol
Exact Mass443.05
IUPAC Name4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1cc(C=C2SC(=S)N(C(CCSC)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S3/c1-23-12-7-10(8-13(24-2)15(12)25-3)9-14-16(20)19(18(26)28-14)11(17(21)22)5-6-27-4/h7-9,11H,5-6H2,1-4H3,(H,21,22)
InChIKeyTWGMELWOBSUZKQ-UHFFFAOYSA-N
XLogP3.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
CID 41301268
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 6245818
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4515108
2-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861323
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 44821262
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 98171536
(2R)-2-[(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337744
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid (CID 3755696) is 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid is COc1cc(C=C2SC(=S)N(C(CCSC)C(=O)O)C2=O)cc(OC)c1OC.
What is the InChIKey of 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is TWGMELWOBSUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S3/c1-23-12-7-10(8-13(24-2)15(12)25-3)9-14-16(20)19(18(26)28-14)11(17(21)22)5-6-27-4/h7-9,11H,5-6H2,1-4H3,(H,21,22).
What are the key properties of 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid?
4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 443.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 3755696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).