2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H24N2O3S2 — CID 173225343

IUPAC2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCNc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N2O3S2/c1-2-3-4-5-6-11-20-15-9-7-14(8-10-15)12-16-18(24)21(13-17(22)23)19(25)26-16/h7-10,12,20H,2-6,11,13H2,1H3,(H,22,23)
InChIKeyLAJHINPNHICJKL-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.35
Rot. Bonds10

About 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173225343) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID173225343
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCNc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C19H24N2O3S2/c1-2-3-4-5-6-11-20-15-9-7-14(8-10-15)12-16-18(24)21(13-17(22)23)19(25)26-16/h7-10,12,20H,2-6,11,13H2,1H3,(H,22,23)
InChIKeyLAJHINPNHICJKL-UHFFFAOYSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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

2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15053664
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098
2-[(5E)-4-oxo-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18805767

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 173225343) is 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCNc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LAJHINPNHICJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-2-3-4-5-6-11-20-15-9-7-14(8-10-15)12-16-18(24)21(13-17(22)23)19(25)26-16/h7-10,12,20H,2-6,11,13H2,1H3,(H,22,23).
What are the key properties of 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 392.55 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173225343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).