4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide

C20H21N3O3S2 — CID 135711742

IUPAC4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(/C=C2\SC(=O)N\C2=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(23-19(24)27-17)22-15-8-10-16(11-9-15)28(21,25)26/h4-12H,1-3H3,(H2,21,25,26)(H,22,23,24)/b17-12-
InChIKeyXAHRRRUVDLPXAV-ATVHPVEESA-N
MW415.54 g/mol
LogP4.16
Rot. Bonds3

About 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide

4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide (PubChem CID 135711742) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide
PubChem CID135711742
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(/C=C2\SC(=O)N\C2=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(23-19(24)27-17)22-15-8-10-16(11-9-15)28(21,25)26/h4-12H,1-3H3,(H2,21,25,26)(H,22,23,24)/b17-12-
InChIKeyXAHRRRUVDLPXAV-ATVHPVEESA-N
XLogP4.16
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
CID 135711687
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)imino-1,3-thiazolidin-2-one
CID 135672066
(5Z)-5-benzylidene-4-phenylimino-1,3-thiazolidin-2-one
CID 135711750
4-[5-[(2-oxo-4-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 135498345
(5Z)-5-[(4-fluorophenyl)methylidene]-4-(4-hydroxyphenyl)imino-1,3-thiazolidin-2-one
CID 135555338
4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
CID 135711795
(5Z)-5-[(4-chlorophenyl)methylidene]-4-phenylimino-1,3-thiazolidin-2-one
CID 135711756
(5Z)-5-benzylidene-4-(4-nitrophenyl)imino-1,3-thiazolidin-2-one
CID 135711695
5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135444255
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135618933
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 16633484

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide (CID 135711742) is 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide is CC(C)(C)c1ccc(/C=C2\SC(=O)N\C2=N/c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide?
The InChIKey is XAHRRRUVDLPXAV-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(23-19(24)27-17)22-15-8-10-16(11-9-15)28(21,25)26/h4-12H,1-3H3,(H2,21,25,26)(H,22,23,24)/b17-12-.
What are the key properties of 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide?
4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135711742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).