6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C21H21NO4S3 — CID 85425756

IUPAC6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3ccccc3CO)cs2)SC1=S
InChIInChI=1S/C21H21NO4S3/c23-12-14-6-3-4-7-17(14)15-10-16(28-13-15)11-18-20(26)22(21(27)29-18)9-5-1-2-8-19(24)25/h3-4,6-7,10-11,13,23H,1-2,5,8-9,12H2,(H,24,25)
InChIKeyICMNNECHBKEPKK-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.75
Rot. Bonds9

About 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 85425756) has the molecular formula C21H21NO4S3 and a molecular weight of 447.60 g/mol. Its IUPAC name is 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID85425756
Molecular FormulaC21H21NO4S3
Molecular Weight447.60 g/mol
Exact Mass447.06
IUPAC Name6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3ccccc3CO)cs2)SC1=S
InChIInChI=1S/C21H21NO4S3/c23-12-14-6-3-4-7-17(14)15-10-16(28-13-15)11-18-20(26)22(21(27)29-18)9-5-1-2-8-19(24)25/h3-4,6-7,10-11,13,23H,1-2,5,8-9,12H2,(H,24,25)
InChIKeyICMNNECHBKEPKK-UHFFFAOYSA-N
XLogP4.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11420355
6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 73085256
6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 72980901
6-[5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 72748436
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58642323
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655309
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 85425756) is 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=Cc2cc(-c3ccccc3CO)cs2)SC1=S.
What is the InChIKey of 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is ICMNNECHBKEPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S3/c23-12-14-6-3-4-7-17(14)15-10-16(28-13-15)11-18-20(26)22(21(27)29-18)9-5-1-2-8-19(24)25/h3-4,6-7,10-11,13,23H,1-2,5,8-9,12H2,(H,24,25).
What are the key properties of 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 447.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 85425756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).