N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H21ClN4O3S — CID 126249396

IUPACN-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-27(2)16-9-11-17(12-10-16)28-13-5-6-18(28)14-21-23(31)29(24(32)33-21)15-22(30)26-20-8-4-3-7-19(20)25/h3-14H,15H2,1-2H3,(H,26,30)/b21-14+
InChIKeyQORSJZCFXZXTSO-KGENOOAVSA-N
MW480.98 g/mol
LogP4.87
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126249396) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126249396
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC NameN-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-27(2)16-9-11-17(12-10-16)28-13-5-6-18(28)14-21-23(31)29(24(32)33-21)15-22(30)26-20-8-4-3-7-19(20)25/h3-14H,15H2,1-2H3,(H,26,30)/b21-14+
InChIKeyQORSJZCFXZXTSO-KGENOOAVSA-N
XLogP4.87
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126020889
N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237774
2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2171142
N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3704742
2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126024367
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126028277
2-[(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236764
N-(2-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126110129
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
2-[(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126109875
ethyl 2-[(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509627
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126249396) is N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QORSJZCFXZXTSO-KGENOOAVSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-27(2)16-9-11-17(12-10-16)28-13-5-6-18(28)14-21-23(31)29(24(32)33-21)15-22(30)26-20-8-4-3-7-19(20)25/h3-14H,15H2,1-2H3,(H,26,30)/b21-14+.
What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.98 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126249396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).