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

C20H21N3O3S2 — CID 16633484

IUPAC4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILES[H]/N=C1\S/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(24)23(19(21)27-17)15-8-10-16(11-9-15)28(22,25)26/h4-12,21H,1-3H3,(H2,22,25,26)/b17-12-,21-19-
InChIKeyLQLUNLGPGTZMOR-WJCPARMISA-N
MW415.54 g/mol
LogP3.69
Rot. Bonds3

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

4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 16633484) 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-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID16633484
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILES[H]/N=C1\S/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(24)23(19(21)27-17)15-8-10-16(11-9-15)28(22,25)26/h4-12,21H,1-3H3,(H2,22,25,26)/b17-12-,21-19-
InChIKeyLQLUNLGPGTZMOR-WJCPARMISA-N
XLogP3.69
TPSA104.32 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 ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(4-fluorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 16633486
4-[(5Z)-5-(furan-2-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 16633519
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16627109
(5Z)-5-[(4-bromophenyl)methylidene]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 16633173
(5E)-5-[(4-chlorophenyl)methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 6342893
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 18824600
4-[(5Z)-2-imino-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 18824601
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 16633155
(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633301
4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide
CID 135711742
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-imino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6513598
(5Z)-5-benzylidene-3-(3,4-dichlorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 16633608

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 16633484) is 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide is [H]/N=C1\S/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is LQLUNLGPGTZMOR-WJCPARMISA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-13(5-7-14)12-17-18(24)23(19(21)27-17)15-8-10-16(11-9-15)28(22,25)26/h4-12,21H,1-3H3,(H2,22,25,26)/b17-12-,21-19-.
What are the key properties of 4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 3.69, 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-imino-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 16633484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).