N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide

C22H22N2O4S — CID 76843379

IUPACN-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
SMILESC=CC(=C)Sc1ccc(C=C(NC(=O)c2ccccc2O)C(=O)NCCO)cc1
InChIInChI=1S/C22H22N2O4S/c1-3-15(2)29-17-10-8-16(9-11-17)14-19(22(28)23-12-13-25)24-21(27)18-6-4-5-7-20(18)26/h3-11,14,25-26H,1-2,12-13H2,(H,23,28)(H,24,27)
InChIKeyFTKJVQDVCDTPSS-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.06
Rot. Bonds9

About N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide

N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide (PubChem CID 76843379) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
PubChem CID76843379
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
SMILESC=CC(=C)Sc1ccc(C=C(NC(=O)c2ccccc2O)C(=O)NCCO)cc1
InChIInChI=1S/C22H22N2O4S/c1-3-15(2)29-17-10-8-16(9-11-17)14-19(22(28)23-12-13-25)24-21(27)18-6-4-5-7-20(18)26/h3-11,14,25-26H,1-2,12-13H2,(H,23,28)(H,24,27)
InChIKeyFTKJVQDVCDTPSS-UHFFFAOYSA-N
XLogP3.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide 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-hydroxy-N-[(Z)-3-(2-hydroxyethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 142847334
N-[(Z)-3-(ethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
CID 142847272
2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148089
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 92967070
4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
CID 2887889

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide?
The IUPAC name of N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide (CID 76843379) is N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide is C=CC(=C)Sc1ccc(C=C(NC(=O)c2ccccc2O)C(=O)NCCO)cc1.
What is the InChIKey of N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide?
The InChIKey is FTKJVQDVCDTPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-15(2)29-17-10-8-16(9-11-17)14-19(22(28)23-12-13-25)24-21(27)18-6-4-5-7-20(18)26/h3-11,14,25-26H,1-2,12-13H2,(H,23,28)(H,24,27).
What are the key properties of N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide?
N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide has a molecular weight of 410.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 76843379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).