2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide

C21H20ClN3O5S2 — CID 40836130

IUPAC2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-3-11-25-20(27)18(13-19(26)23-15-5-4-6-16(12-15)30-2)31-21(25)24-32(28,29)17-9-7-14(22)8-10-17/h3-10,12,18H,1,11,13H2,2H3,(H,23,26)/t18-/m0/s1
InChIKeyJEXLVTQCGLKZJG-SFHVURJKSA-N
MW493.99 g/mol
LogP3.55
Rot. Bonds8

About 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide

2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 40836130) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID40836130
Molecular FormulaC21H20ClN3O5S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC Name2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-3-11-25-20(27)18(13-19(26)23-15-5-4-6-16(12-15)30-2)31-21(25)24-32(28,29)17-9-7-14(22)8-10-17/h3-10,12,18H,1,11,13H2,2H3,(H,23,26)/t18-/m0/s1
InChIKeyJEXLVTQCGLKZJG-SFHVURJKSA-N
XLogP3.55
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2E)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 6176768
2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98156986
2-[2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 5234683
N-(4-chlorophenyl)-2-[(5R)-2-(4-fluorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 51567015
N-(4-chlorophenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 6278008
2-[(5S)-2-(benzenesulfonylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 1236136
2-[(2E)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 6176765
2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
CID 98156976
2-[(5S)-3-ethyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 2141678
2-[(2E)-3-ethyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 6268666
2-[(5S)-2-(benzenesulfonylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 42223517
2-[(5R)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 27269034

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (CID 40836130) is 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is JEXLVTQCGLKZJG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-3-11-25-20(27)18(13-19(26)23-15-5-4-6-16(12-15)30-2)31-21(25)24-32(28,29)17-9-7-14(22)8-10-17/h3-10,12,18H,1,11,13H2,2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide?
2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 493.99 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(4-chlorophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 40836130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).