N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C23H22ClN3O3S — CID 1218061

IUPACN-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H22ClN3O3S/c1-4-10-27-22(30)20(31-23(27)26-18-9-8-14(2)19(24)12-18)13-21(29)25-17-7-5-6-16(11-17)15(3)28/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,25,29)/b26-23-/t20-/m1/s1
InChIKeyFRLVPUOHVGALSI-HZYJKNPPSA-N
MW455.97 g/mol
LogP5.00
Rot. Bonds7

About N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 1218061) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
PubChem CID1218061
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H22ClN3O3S/c1-4-10-27-22(30)20(31-23(27)26-18-9-8-14(2)19(24)12-18)13-21(29)25-17-7-5-6-16(11-17)15(3)28/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,25,29)/b26-23-/t20-/m1/s1
InChIKeyFRLVPUOHVGALSI-HZYJKNPPSA-N
XLogP5.00
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1218059
2-[2-(3-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dichlorophenyl)acetamide
CID 11836371
N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1217968
N-(2,3-dichlorophenyl)-2-[(5S)-2-(3,4-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1498567
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(3-methoxyphenyl)-2-[(5S)-2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715568
2-[(5S)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 7324474
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41244498
N-(2,5-dimethylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 18207087
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 1218061) is N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is FRLVPUOHVGALSI-HZYJKNPPSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-4-10-27-22(30)20(31-23(27)26-18-9-8-14(2)19(24)12-18)13-21(29)25-17-7-5-6-16(11-17)15(3)28/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,25,29)/b26-23-/t20-/m1/s1.
What are the key properties of N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(5R)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 1218061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).