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

C21H22N2O3S3 — CID 73085256

IUPAC6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESNCc1cccc(-c2csc(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c2)c1
InChIInChI=1S/C21H22N2O3S3/c22-12-14-5-4-6-15(9-14)16-10-17(28-13-16)11-18-20(26)23(21(27)29-18)8-3-1-2-7-19(24)25/h4-6,9-11,13H,1-3,7-8,12,22H2,(H,24,25)
InChIKeyYOZBUPBONVYXGF-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.72
Rot. Bonds9

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

6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 73085256) has the molecular formula C21H22N2O3S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID73085256
Molecular FormulaC21H22N2O3S3
Molecular Weight446.62 g/mol
Exact Mass446.08
IUPAC Name6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESNCc1cccc(-c2csc(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c2)c1
InChIInChI=1S/C21H22N2O3S3/c22-12-14-5-4-6-15(9-14)16-10-17(28-13-16)11-18-20(26)23(21(27)29-18)8-3-1-2-7-19(24)25/h4-6,9-11,13H,1-3,7-8,12,22H2,(H,24,25)
InChIKeyYOZBUPBONVYXGF-UHFFFAOYSA-N
XLogP4.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.72
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
6-[5-[[4-[2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 85425756
6-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11420355
4-[5-[[4-[3-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655143
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654500
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 73085256) is 6-[5-[[4-[3-(aminomethyl)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-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is NCc1cccc(-c2csc(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c2)c1.
What is the InChIKey of 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is YOZBUPBONVYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S3/c22-12-14-5-4-6-15(9-14)16-10-17(28-13-16)11-18-20(26)23(21(27)29-18)8-3-1-2-7-19(24)25/h4-6,9-11,13H,1-3,7-8,12,22H2,(H,24,25).
What are the key properties of 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 446.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-[3-(aminomethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 73085256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).