N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide

C22H20ClN3O4S — CID 24539156

IUPACN-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C22H20ClN3O4S/c1-14(25-20(28)16-9-5-6-10-17(16)23)19(27)24-11-12-26-21(29)18(31-22(26)30)13-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28)/b18-13-/t14-/m0/s1
InChIKeyOURMKRVUNJRVMI-RVAQLADHSA-N
MW457.94 g/mol
LogP3.31
Rot. Bonds7

About N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 24539156) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID24539156
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC NameN-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C22H20ClN3O4S/c1-14(25-20(28)16-9-5-6-10-17(16)23)19(27)24-11-12-26-21(29)18(31-22(26)30)13-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28)/b18-13-/t14-/m0/s1
InChIKeyOURMKRVUNJRVMI-RVAQLADHSA-N
XLogP3.31
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide 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-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55944182
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797819
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
2,3-dichloro-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27615662
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415
(2S)-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 93011104
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide (CID 24539156) is N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide is C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is OURMKRVUNJRVMI-RVAQLADHSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-14(25-20(28)16-9-5-6-10-17(16)23)19(27)24-11-12-26-21(29)18(31-22(26)30)13-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,28)/b18-13-/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 457.94 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 24539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).