3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

C22H22N4O5S2 — CID 55768690

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)c1
InChIInChI=1S/C22H22N4O5S2/c1-25-10-4-9-19(25)24-33(30,31)18-8-3-7-17(12-18)23-21(28)16-6-2-5-15(11-16)13-26-20(27)14-32-22(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,28)/b24-19+
InChIKeyMHQFAEJDLPOGFL-LYBHJNIJSA-N
MW486.58 g/mol
LogP2.95
Rot. Bonds6

About 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 55768690) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID55768690
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)c1
InChIInChI=1S/C22H22N4O5S2/c1-25-10-4-9-19(25)24-33(30,31)18-8-3-7-17(12-18)23-21(28)16-6-2-5-15(11-16)13-26-20(27)14-32-22(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,28)/b24-19+
InChIKeyMHQFAEJDLPOGFL-LYBHJNIJSA-N
XLogP2.95
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 55531368
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55611099
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55542529
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55541960

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 55768690) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)c1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is MHQFAEJDLPOGFL-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-25-10-4-9-19(25)24-33(30,31)18-8-3-7-17(12-18)23-21(28)16-6-2-5-15(11-16)13-26-20(27)14-32-22(26)29/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,23,28)/b24-19+.
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 486.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 55768690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).