4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C18H17N3O4S2 — CID 135706948

IUPAC4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)CC2S/C(=N\c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIInChI=1S/C18H17N3O4S2/c1-11-2-4-12(5-3-11)15(22)10-16-17(23)21-18(26-16)20-13-6-8-14(9-7-13)27(19,24)25/h2-9,16H,10H2,1H3,(H2,19,24,25)(H,20,21,23)
InChIKeyUDHCCRHJRLIVNH-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.13
Rot. Bonds5

About 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 135706948) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID135706948
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)CC2S/C(=N\c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIInChI=1S/C18H17N3O4S2/c1-11-2-4-12(5-3-11)15(22)10-16-17(23)21-18(26-16)20-13-6-8-14(9-7-13)27(19,24)25/h2-9,16H,10H2,1H3,(H2,19,24,25)(H,20,21,23)
InChIKeyUDHCCRHJRLIVNH-UHFFFAOYSA-N
XLogP2.13
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135813235
4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135759847
N-(4-methoxyphenyl)-2-[(5S)-4-oxo-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 135812668
(5S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135956748
(5R)-2-(4-ethoxyphenyl)imino-5-phenacyl-1,3-thiazolidin-4-one
CID 135856685
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
N-(4-bromophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135689420
N-(2,6-dimethylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135833997
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135704966
2-imino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 146674629
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
N-(3-acetylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725340

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 135706948) is 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is Cc1ccc(C(=O)CC2S/C(=N\c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1.
What is the InChIKey of 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is UDHCCRHJRLIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-2-4-12(5-3-11)15(22)10-16-17(23)21-18(26-16)20-13-6-8-14(9-7-13)27(19,24)25/h2-9,16H,10H2,1H3,(H2,19,24,25)(H,20,21,23).
What are the key properties of 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135706948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).