N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide

C21H19ClN2O3S — CID 51152509

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C21H19ClN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12+
InChIKeyCLYASKVNGVOLMK-LDADJPATSA-N
MW414.91 g/mol
LogP4.42
Rot. Bonds5

About N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide (PubChem CID 51152509) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
PubChem CID51152509
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C21H19ClN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12+
InChIKeyCLYASKVNGVOLMK-LDADJPATSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 26186694
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539
2-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluorobenzamide
CID 46555708
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide (CID 51152509) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
The InChIKey is CLYASKVNGVOLMK-LDADJPATSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-4-3-5-17(14(13)2)19(25)23-10-11-24-20(26)18(28-21(24)27)12-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,25)/b18-12+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide has a molecular weight of 414.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 51152509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).