N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C18H16N2O3S3 — CID 2770691

IUPACN-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C18H16N2O3S3/c21-13-7-5-12(6-8-13)19-16(22)4-1-9-20-17(23)15(26-18(20)24)11-14-3-2-10-25-14/h2-3,5-8,10-11,21H,1,4,9H2,(H,19,22)
InChIKeyPWJJIPLEGRVLQL-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.07
Rot. Bonds6

About N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2770691) has the molecular formula C18H16N2O3S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
PubChem CID2770691
Molecular FormulaC18H16N2O3S3
Molecular Weight404.54 g/mol
Exact Mass404.03
IUPAC NameN-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C18H16N2O3S3/c21-13-7-5-12(6-8-13)19-16(22)4-1-9-20-17(23)15(26-18(20)24)11-14-3-2-10-25-14/h2-3,5-8,10-11,21H,1,4,9H2,(H,19,22)
InChIKeyPWJJIPLEGRVLQL-UHFFFAOYSA-N
XLogP4.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide 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

N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 2408596
N-(4-hydroxyphenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1923746
N-(4-Hydroxy-phenyl)-3-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionamide
CID 1921488
N-(3-Hydroxy-phenyl)-4-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-butyramide
CID 1921965
(Z)-3-(4-hydroxyphenyl)-5-(thiophen-2-ylmethylene)thiazolidine-2,4-dione
CID 1979369
N-(2-hydroxyphenyl)-4-[4-oxo-5-(2-thienylmethylene)-2-thioxo(1,3-thiazolidin-3-yl)]butanamide
CID 1584589
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 1416928
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 1416930
N-(2-Hydroxy-phenyl)-4-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-butyramide
CID 1584588
3-[4-(4-Hydroxyphenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 2981304
N-(2-hydroxy-5-nitrophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 5728926
N-(3-Hydroxy-phenyl)-3-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionamide
CID 1636992

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 2770691) is N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is PWJJIPLEGRVLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S3/c21-13-7-5-12(6-8-13)19-16(22)4-1-9-20-17(23)15(26-18(20)24)11-14-3-2-10-25-14/h2-3,5-8,10-11,21H,1,4,9H2,(H,19,22).
What are the key properties of N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 404.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2770691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).